2-[4,7-bis(carboxymethyl)-6-[2-(4-nitrophenyl)ethylamino]-6-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C24H36N6O9 — CID 139614493

IUPAC2-[4,7-bis(carboxymethyl)-6-[2-(4-nitrophenyl)ethylamino]-6-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=CCC1(NCCc2ccc([N+](=O)[O-])cc2)CN(CC(=O)O)CCN(CC(=O)O)CCNCCN1CC(=O)O
InChIInChI=1S/C24H36N6O9/c31-14-6-24(26-7-5-19-1-3-20(4-2-19)30(38)39)18-28(16-22(34)35)13-12-27(15-21(32)33)10-8-25-9-11-29(24)17-23(36)37/h1-4,14,25-26H,5-13,15-18H2,(H,32,33)(H,34,35)(H,36,37)
InChIKeyXEGJVAGNFYZEQN-UHFFFAOYSA-N
MW552.59 g/mol
LogP-1.22
Rot. Bonds13

About 2-[4,7-bis(carboxymethyl)-6-[2-(4-nitrophenyl)ethylamino]-6-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-6-[2-(4-nitrophenyl)ethylamino]-6-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 139614493) has the molecular formula C24H36N6O9 and a molecular weight of 552.59 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-6-[2-(4-nitrophenyl)ethylamino]-6-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-6-[2-(4-nitrophenyl)ethylamino]-6-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID139614493
Molecular FormulaC24H36N6O9
Molecular Weight552.59 g/mol
Exact Mass552.25
IUPAC Name2-[4,7-bis(carboxymethyl)-6-[2-(4-nitrophenyl)ethylamino]-6-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=CCC1(NCCc2ccc([N+](=O)[O-])cc2)CN(CC(=O)O)CCN(CC(=O)O)CCNCCN1CC(=O)O
InChIInChI=1S/C24H36N6O9/c31-14-6-24(26-7-5-19-1-3-20(4-2-19)30(38)39)18-28(16-22(34)35)13-12-27(15-21(32)33)10-8-25-9-11-29(24)17-23(36)37/h1-4,14,25-26H,5-13,15-18H2,(H,32,33)(H,34,35)(H,36,37)
InChIKeyXEGJVAGNFYZEQN-UHFFFAOYSA-N
XLogP-1.22
TPSA205.89 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.59
LogP ≤ 5-1.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-6-[2-(4-nitrophenyl)ethylamino]-6-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-6-[2-(4-nitrophenyl)ethylamino]-6-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 139614493) is 2-[4,7-bis(carboxymethyl)-6-[2-(4-nitrophenyl)ethylamino]-6-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-6-[2-(4-nitrophenyl)ethylamino]-6-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-6-[2-(4-nitrophenyl)ethylamino]-6-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=CCC1(NCCc2ccc([N+](=O)[O-])cc2)CN(CC(=O)O)CCN(CC(=O)O)CCNCCN1CC(=O)O.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-6-[2-(4-nitrophenyl)ethylamino]-6-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is XEGJVAGNFYZEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O9/c31-14-6-24(26-7-5-19-1-3-20(4-2-19)30(38)39)18-28(16-22(34)35)13-12-27(15-21(32)33)10-8-25-9-11-29(24)17-23(36)37/h1-4,14,25-26H,5-13,15-18H2,(H,32,33)(H,34,35)(H,36,37).
What are the key properties of 2-[4,7-bis(carboxymethyl)-6-[2-(4-nitrophenyl)ethylamino]-6-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-6-[2-(4-nitrophenyl)ethylamino]-6-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 552.59 g/mol, XLogP of -1.22, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-6-[2-(4-nitrophenyl)ethylamino]-6-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 139614493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).