bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid

C38H62N8O18 — CID 87378452

IUPACbis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)c1ccc(CN2CCCNCCNCCCNCC2)cc1
InChIInChI=1S/C18H30N4O2.2C10H16N2O8/c23-18(24)17-5-3-16(4-6-17)15-22-13-2-9-20-11-10-19-7-1-8-21-12-14-22;2*13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h3-6,19-21H,1-2,7-15H2,(H,23,24);2*1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyQYNZATRZDLYXMJ-UHFFFAOYSA-N
MW918.95 g/mol
LogP-3.39
Rot. Bonds25

About bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid

bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid (PubChem CID 87378452) has the molecular formula C38H62N8O18 and a molecular weight of 918.95 g/mol. Its IUPAC name is bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Namebis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid
PubChem CID87378452
Molecular FormulaC38H62N8O18
Molecular Weight918.95 g/mol
Exact Mass918.42
IUPAC Namebis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)c1ccc(CN2CCCNCCNCCCNCC2)cc1
InChIInChI=1S/C18H30N4O2.2C10H16N2O8/c23-18(24)17-5-3-16(4-6-17)15-22-13-2-9-20-11-10-19-7-1-8-21-12-14-22;2*13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h3-6,19-21H,1-2,7-15H2,(H,23,24);2*1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyQYNZATRZDLYXMJ-UHFFFAOYSA-N
XLogP-3.39
TPSA387.99 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.95
LogP ≤ 5-3.39
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

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Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]amino]acetic acid
CID 101188136
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
2-[[2-[[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 10483110
nickel(2+);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoate;perchlorate
CID 71676773
acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide
CID 54587637
acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid
CID 154911280
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
CID 11174238
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
piperazin-1-yl-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 39284007
[4-(1,9-dithia-5,13-diazacyclohexadec-5-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone
CID 10603303

Frequently Asked Questions

What is the IUPAC name of bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid?
The IUPAC name of bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid (CID 87378452) is bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid.
What is the SMILES notation for bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid?
The canonical SMILES for bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)c1ccc(CN2CCCNCCNCCCNCC2)cc1.
What is the InChIKey of bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid?
The InChIKey is QYNZATRZDLYXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.2C10H16N2O8/c23-18(24)17-5-3-16(4-6-17)15-22-13-2-9-20-11-10-19-7-1-8-21-12-14-22;2*13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h3-6,19-21H,1-2,7-15H2,(H,23,24);2*1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20).
What are the key properties of bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid?
bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid has a molecular weight of 918.95 g/mol, XLogP of -3.39, 25 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid is sourced from PubChem (CID 87378452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).