2-[7-(carboxymethyl)-4-(2-oxopropyl)-10-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[8-(carboxymethyl)-11-(2-oxopropyl)-4-propan-2-yl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid;methane;4-propan-2-yl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;1-propan-2-yl-1,4,7,10-tetrazacyclododecane;1-propan-2-yl-1,4,8,11-tetrazacyclotetradecane;1-propan-2-yl-1,5,9-triazacyclododecane;1-propan-2-yl-1,4,7-triazonane

C100H216N26O10 — CID 161170230

IUPAC2-[7-(carboxymethyl)-4-(2-oxopropyl)-10-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[8-(carboxymethyl)-11-(2-oxopropyl)-4-propan-2-yl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid;methane;4-propan-2-yl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;1-propan-2-yl-1,4,7,10-tetrazacyclododecane;1-propan-2-yl-1,4,8,11-tetrazacyclotetradecane;1-propan-2-yl-1,5,9-triazacyclododecane;1-propan-2-yl-1,4,7-triazonane
SMILESC.C.CC(=O)CN1CCCN(CC(=O)O)CCN(C(C)C)CCCN(CC(=O)O)CC1.CC(=O)CN1CCN(CC(=O)O)CCN(C(C)C)CCN(CC(=O)O)CC1.CC(C)N1CCCN2CCNCCCN(CC2)CC1.CC(C)N1CCCNCCCNCCC1.CC(C)N1CCCNCCNCCCNCC1.CC(C)N1CCNCCNCC1.CC(C)N1CCNCCNCCNCC1
InChIInChI=1S/C20H38N4O5.C18H34N4O5.C15H32N4.C13H30N4.C12H27N3.C11H26N4.C9H21N3.2CH4/c1-17(2)24-9-5-8-22(15-19(26)27)11-10-21(14-18(3)25)6-4-7-23(12-13-24)16-20(28)29;1-15(2)22-10-8-20(13-17(24)25)6-4-19(12-16(3)23)5-7-21(9-11-22)14-18(26)27;1-15(2)19-9-4-8-17-10-6-16-5-3-7-18(12-11-17)13-14-19;1-13(2)17-11-4-7-15-9-8-14-5-3-6-16-10-12-17;1-12(2)15-10-4-8-13-6-3-7-14-9-5-11-15;1-11(2)15-9-7-13-5-3-12-4-6-14-8-10-15;1-9(2)12-7-5-10-3-4-11-6-8-12;;/h17H,4-16H2,1-3H3,(H,26,27)(H,28,29);15H,4-14H2,1-3H3,(H,24,25)(H,26,27);15-16H,3-14H2,1-2H3;13-16H,3-12H2,1-2H3;12-14H,3-11H2,1-2H3;11-14H,3-10H2,1-2H3;9-11H,3-8H2,1-2H3;2*1H4
InChIKeyURBSZEIEZHIMQS-UHFFFAOYSA-N
MW1943.00 g/mol
LogP2.19
Rot. Bonds19

About 2-[7-(carboxymethyl)-4-(2-oxopropyl)-10-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[8-(carboxymethyl)-11-(2-oxopropyl)-4-propan-2-yl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid;methane;4-propan-2-yl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;1-propan-2-yl-1,4,7,10-tetrazacyclododecane;1-propan-2-yl-1,4,8,11-tetrazacyclotetradecane;1-propan-2-yl-1,5,9-triazacyclododecane;1-propan-2-yl-1,4,7-triazonane

2-[7-(carboxymethyl)-4-(2-oxopropyl)-10-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[8-(carboxymethyl)-11-(2-oxopropyl)-4-propan-2-yl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid;methane;4-propan-2-yl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;1-propan-2-yl-1,4,7,10-tetrazacyclododecane;1-propan-2-yl-1,4,8,11-tetrazacyclotetradecane;1-propan-2-yl-1,5,9-triazacyclododecane;1-propan-2-yl-1,4,7-triazonane (PubChem CID 161170230) has the molecular formula C100H216N26O10 and a molecular weight of 1943.00 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-4-(2-oxopropyl)-10-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[8-(carboxymethyl)-11-(2-oxopropyl)-4-propan-2-yl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid;methane;4-propan-2-yl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;1-propan-2-yl-1,4,7,10-tetrazacyclododecane;1-propan-2-yl-1,4,8,11-tetrazacyclotetradecane;1-propan-2-yl-1,5,9-triazacyclododecane;1-propan-2-yl-1,4,7-triazonane.

Molecular Properties

Compound Name2-[7-(carboxymethyl)-4-(2-oxopropyl)-10-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[8-(carboxymethyl)-11-(2-oxopropyl)-4-propan-2-yl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid;methane;4-propan-2-yl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;1-propan-2-yl-1,4,7,10-tetrazacyclododecane;1-propan-2-yl-1,4,8,11-tetrazacyclotetradecane;1-propan-2-yl-1,5,9-triazacyclododecane;1-propan-2-yl-1,4,7-triazonane
PubChem CID161170230
Molecular FormulaC100H216N26O10
Molecular Weight1943.00 g/mol
Exact Mass1941.72
IUPAC Name2-[7-(carboxymethyl)-4-(2-oxopropyl)-10-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[8-(carboxymethyl)-11-(2-oxopropyl)-4-propan-2-yl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid;methane;4-propan-2-yl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;1-propan-2-yl-1,4,7,10-tetrazacyclododecane;1-propan-2-yl-1,4,8,11-tetrazacyclotetradecane;1-propan-2-yl-1,5,9-triazacyclododecane;1-propan-2-yl-1,4,7-triazonane
SMILESC.C.CC(=O)CN1CCCN(CC(=O)O)CCN(C(C)C)CCCN(CC(=O)O)CC1.CC(=O)CN1CCN(CC(=O)O)CCN(C(C)C)CCN(CC(=O)O)CC1.CC(C)N1CCCN2CCNCCCN(CC2)CC1.CC(C)N1CCCNCCCNCCC1.CC(C)N1CCCNCCNCCCNCC1.CC(C)N1CCNCCNCC1.CC(C)N1CCNCCNCCNCC1
InChIInChI=1S/C20H38N4O5.C18H34N4O5.C15H32N4.C13H30N4.C12H27N3.C11H26N4.C9H21N3.2CH4/c1-17(2)24-9-5-8-22(15-19(26)27)11-10-21(14-18(3)25)6-4-7-23(12-13-24)16-20(28)29;1-15(2)22-10-8-20(13-17(24)25)6-4-19(12-16(3)23)5-7-21(9-11-22)14-18(26)27;1-15(2)19-9-4-8-17-10-6-16-5-3-7-18(12-11-17)13-14-19;1-13(2)17-11-4-7-15-9-8-14-5-3-6-16-10-12-17;1-12(2)15-10-4-8-13-6-3-7-14-9-5-11-15;1-11(2)15-9-7-13-5-3-12-4-6-14-8-10-15;1-9(2)12-7-5-10-3-4-11-6-8-12;;/h17H,4-16H2,1-3H3,(H,26,27)(H,28,29);15H,4-14H2,1-3H3,(H,24,25)(H,26,27);15-16H,3-14H2,1-2H3;13-16H,3-12H2,1-2H3;12-14H,3-11H2,1-2H3;11-14H,3-10H2,1-2H3;9-11H,3-8H2,1-2H3;2*1H4
InChIKeyURBSZEIEZHIMQS-UHFFFAOYSA-N
XLogP2.19
TPSA364.27 Ų
H-Bond Donors15
H-Bond Acceptors32
Rotatable Bonds19
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001943.00
LogP ≤ 52.19
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1032

Analyze 2-[7-(carboxymethyl)-4-(2-oxopropyl)-10-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[8-(carboxymethyl)-11-(2-oxopropyl)-4-propan-2-yl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid;methane;4-propan-2-yl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;1-propan-2-yl-1,4,7,10-tetrazacyclododecane;1-propan-2-yl-1,4,8,11-tetrazacyclotetradecane;1-propan-2-yl-1,5,9-triazacyclododecane;1-propan-2-yl-1,4,7-triazonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethyl)-4-(2-oxopropyl)-10-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[8-(carboxymethyl)-11-(2-oxopropyl)-4-propan-2-yl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid;methane;4-propan-2-yl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;1-propan-2-yl-1,4,7,10-tetrazacyclododecane;1-propan-2-yl-1,4,8,11-tetrazacyclotetradecane;1-propan-2-yl-1,5,9-triazacyclododecane;1-propan-2-yl-1,4,7-triazonane?
The IUPAC name of 2-[7-(carboxymethyl)-4-(2-oxopropyl)-10-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[8-(carboxymethyl)-11-(2-oxopropyl)-4-propan-2-yl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid;methane;4-propan-2-yl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;1-propan-2-yl-1,4,7,10-tetrazacyclododecane;1-propan-2-yl-1,4,8,11-tetrazacyclotetradecane;1-propan-2-yl-1,5,9-triazacyclododecane;1-propan-2-yl-1,4,7-triazonane (CID 161170230) is 2-[7-(carboxymethyl)-4-(2-oxopropyl)-10-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[8-(carboxymethyl)-11-(2-oxopropyl)-4-propan-2-yl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid;methane;4-propan-2-yl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;1-propan-2-yl-1,4,7,10-tetrazacyclododecane;1-propan-2-yl-1,4,8,11-tetrazacyclotetradecane;1-propan-2-yl-1,5,9-triazacyclododecane;1-propan-2-yl-1,4,7-triazonane.
What is the SMILES notation for 2-[7-(carboxymethyl)-4-(2-oxopropyl)-10-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[8-(carboxymethyl)-11-(2-oxopropyl)-4-propan-2-yl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid;methane;4-propan-2-yl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;1-propan-2-yl-1,4,7,10-tetrazacyclododecane;1-propan-2-yl-1,4,8,11-tetrazacyclotetradecane;1-propan-2-yl-1,5,9-triazacyclododecane;1-propan-2-yl-1,4,7-triazonane?
The canonical SMILES for 2-[7-(carboxymethyl)-4-(2-oxopropyl)-10-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[8-(carboxymethyl)-11-(2-oxopropyl)-4-propan-2-yl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid;methane;4-propan-2-yl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;1-propan-2-yl-1,4,7,10-tetrazacyclododecane;1-propan-2-yl-1,4,8,11-tetrazacyclotetradecane;1-propan-2-yl-1,5,9-triazacyclododecane;1-propan-2-yl-1,4,7-triazonane is C.C.CC(=O)CN1CCCN(CC(=O)O)CCN(C(C)C)CCCN(CC(=O)O)CC1.CC(=O)CN1CCN(CC(=O)O)CCN(C(C)C)CCN(CC(=O)O)CC1.CC(C)N1CCCN2CCNCCCN(CC2)CC1.CC(C)N1CCCNCCCNCCC1.CC(C)N1CCCNCCNCCCNCC1.CC(C)N1CCNCCNCC1.CC(C)N1CCNCCNCCNCC1.
What is the InChIKey of 2-[7-(carboxymethyl)-4-(2-oxopropyl)-10-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[8-(carboxymethyl)-11-(2-oxopropyl)-4-propan-2-yl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid;methane;4-propan-2-yl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;1-propan-2-yl-1,4,7,10-tetrazacyclododecane;1-propan-2-yl-1,4,8,11-tetrazacyclotetradecane;1-propan-2-yl-1,5,9-triazacyclododecane;1-propan-2-yl-1,4,7-triazonane?
The InChIKey is URBSZEIEZHIMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O5.C18H34N4O5.C15H32N4.C13H30N4.C12H27N3.C11H26N4.C9H21N3.2CH4/c1-17(2)24-9-5-8-22(15-19(26)27)11-10-21(14-18(3)25)6-4-7-23(12-13-24)16-20(28)29;1-15(2)22-10-8-20(13-17(24)25)6-4-19(12-16(3)23)5-7-21(9-11-22)14-18(26)27;1-15(2)19-9-4-8-17-10-6-16-5-3-7-18(12-11-17)13-14-19;1-13(2)17-11-4-7-15-9-8-14-5-3-6-16-10-12-17;1-12(2)15-10-4-8-13-6-3-7-14-9-5-11-15;1-11(2)15-9-7-13-5-3-12-4-6-14-8-10-15;1-9(2)12-7-5-10-3-4-11-6-8-12;;/h17H,4-16H2,1-3H3,(H,26,27)(H,28,29);15H,4-14H2,1-3H3,(H,24,25)(H,26,27);15-16H,3-14H2,1-2H3;13-16H,3-12H2,1-2H3;12-14H,3-11H2,1-2H3;11-14H,3-10H2,1-2H3;9-11H,3-8H2,1-2H3;2*1H4.
What are the key properties of 2-[7-(carboxymethyl)-4-(2-oxopropyl)-10-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[8-(carboxymethyl)-11-(2-oxopropyl)-4-propan-2-yl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid;methane;4-propan-2-yl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;1-propan-2-yl-1,4,7,10-tetrazacyclododecane;1-propan-2-yl-1,4,8,11-tetrazacyclotetradecane;1-propan-2-yl-1,5,9-triazacyclododecane;1-propan-2-yl-1,4,7-triazonane?
2-[7-(carboxymethyl)-4-(2-oxopropyl)-10-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[8-(carboxymethyl)-11-(2-oxopropyl)-4-propan-2-yl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid;methane;4-propan-2-yl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;1-propan-2-yl-1,4,7,10-tetrazacyclododecane;1-propan-2-yl-1,4,8,11-tetrazacyclotetradecane;1-propan-2-yl-1,5,9-triazacyclododecane;1-propan-2-yl-1,4,7-triazonane has a molecular weight of 1943.00 g/mol, XLogP of 2.19, 19 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxymethyl)-4-(2-oxopropyl)-10-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[8-(carboxymethyl)-11-(2-oxopropyl)-4-propan-2-yl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid;methane;4-propan-2-yl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;1-propan-2-yl-1,4,7,10-tetrazacyclododecane;1-propan-2-yl-1,4,8,11-tetrazacyclotetradecane;1-propan-2-yl-1,5,9-triazacyclododecane;1-propan-2-yl-1,4,7-triazonane is sourced from PubChem (CID 161170230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).