2-[4,10-bis(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanamine

C34H64N10O15 — CID 159172454

IUPAC2-[4,10-bis(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanamine
SMILESCN.CNC(=O)CN1CCN(COC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.O=COCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H31N5O7.C16H28N4O8.CH5N/c1-18-15(24)10-19-2-3-20(11-16(25)26)4-5-21(12-17(27)28)7-9-22(8-6-19)13-29-14-23;21-13-28-12-20-7-5-18(10-15(24)25)3-1-17(9-14(22)23)2-4-19(6-8-20)11-16(26)27;1-2/h14H,2-13H2,1H3,(H,18,24)(H,25,26)(H,27,28);13H,1-12H2,(H,22,23)(H,24,25)(H,26,27);2H2,1H3
InChIKeyKLVZXNLESZIMSW-UHFFFAOYSA-N
MW852.94 g/mol
LogP-5.58
Rot. Bonds18

About 2-[4,10-bis(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanamine

2-[4,10-bis(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanamine (PubChem CID 159172454) has the molecular formula C34H64N10O15 and a molecular weight of 852.94 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanamine.

Molecular Properties

Compound Name2-[4,10-bis(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanamine
PubChem CID159172454
Molecular FormulaC34H64N10O15
Molecular Weight852.94 g/mol
Exact Mass852.46
IUPAC Name2-[4,10-bis(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanamine
SMILESCN.CNC(=O)CN1CCN(COC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.O=COCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H31N5O7.C16H28N4O8.CH5N/c1-18-15(24)10-19-2-3-20(11-16(25)26)4-5-21(12-17(27)28)7-9-22(8-6-19)13-29-14-23;21-13-28-12-20-7-5-18(10-15(24)25)3-1-17(9-14(22)23)2-4-19(6-8-20)11-16(26)27;1-2/h14H,2-13H2,1H3,(H,18,24)(H,25,26)(H,27,28);13H,1-12H2,(H,22,23)(H,24,25)(H,26,27);2H2,1H3
InChIKeyKLVZXNLESZIMSW-UHFFFAOYSA-N
XLogP-5.58
TPSA320.14 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.94
LogP ≤ 5-5.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[4,10-bis(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanamine with MolForge

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19838418
2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170690390
2-[4-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 162694230
2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid
CID 88869658
2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 161292810
2-aminoacetic acid;2-[7-(carboxymethyl)-4-[2-(methylamino)-2-oxoethyl]-1,4,7-triazacyclododec-1-yl]acetic acid
CID 155726280
2-[4-[[formyl(2-methylpropyl)amino]methyl]-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 58076527
[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate
CID 58776126
2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]-6-methyl-5-oxoheptanoic acid
CID 172528167
2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5,5-dimethylhexanoic acid
CID 162501106
methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 143494239
2-[10-(formyloxymethyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid
CID 88869655

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanamine?
The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanamine (CID 159172454) is 2-[4,10-bis(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanamine.
What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanamine?
The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanamine is CN.CNC(=O)CN1CCN(COC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.O=COCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanamine?
The InChIKey is KLVZXNLESZIMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O7.C16H28N4O8.CH5N/c1-18-15(24)10-19-2-3-20(11-16(25)26)4-5-21(12-17(27)28)7-9-22(8-6-19)13-29-14-23;21-13-28-12-20-7-5-18(10-15(24)25)3-1-17(9-14(22)23)2-4-19(6-8-20)11-16(26)27;1-2/h14H,2-13H2,1H3,(H,18,24)(H,25,26)(H,27,28);13H,1-12H2,(H,22,23)(H,24,25)(H,26,27);2H2,1H3.
What are the key properties of 2-[4,10-bis(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanamine?
2-[4,10-bis(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanamine has a molecular weight of 852.94 g/mol, XLogP of -5.58, 18 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanamine is sourced from PubChem (CID 159172454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).