2-[4-[2-[bis(carboxymethyl)amino]-5-(4-nitrophenyl)pentyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide)

C29H44N6O12 — CID 160679916

About 2-[4-[2-[bis(carboxymethyl)amino]-5-(4-nitrophenyl)pentyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide)

2-[4-[2-[bis(carboxymethyl)amino]-5-(4-nitrophenyl)pentyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide) (PubChem CID 160679916) has the molecular formula C29H44N6O12 and a molecular weight of 668.70 g/mol. Its IUPAC name is 2-[4-[2-[bis(carboxymethyl)amino]-5-(4-nitrophenyl)pentyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide).

Molecular Properties

• Compound Name: 2-[4-[2-[bis(carboxymethyl)amino]-5-(4-nitrophenyl)pentyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide)
• PubChem CID: 160679916
• Molecular Formula: C29H44N6O12
• Molecular Weight: 668.70 g/mol
• Exact Mass: 668.30
• IUPAC Name: 2-[4-[2-[bis(carboxymethyl)amino]-5-(4-nitrophenyl)pentyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide)
• SMILES: CN1CCN(C)CCN(CC(CCCc2ccc([N+](=O)[O-])cc2)N(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC1.O=C=O.O=C=O
• InChI: InChI=1S/C27H44N6O8.2CO2/c1-28-10-11-29(2)13-15-31(19-25(34)35)17-16-30(14-12-28)18-24(32(20-26(36)37)21-27(38)39)5-3-4-22-6-8-23(9-7-22)33(40)41;2*2-1-3/h6-9,24H,3-5,10-21H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)
• InChIKey: RNZTYYLJIHFNJI-UHFFFAOYSA-N
• XLogP: -0.84
• TPSA: 239.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.70
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[bis(carboxymethyl)amino]-5-(4-nitrophenyl)pentyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide)?

The IUPAC name of 2-[4-[2-[bis(carboxymethyl)amino]-5-(4-nitrophenyl)pentyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide) (CID 160679916) is 2-[4-[2-[bis(carboxymethyl)amino]-5-(4-nitrophenyl)pentyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide).

What is the SMILES notation for 2-[4-[2-[bis(carboxymethyl)amino]-5-(4-nitrophenyl)pentyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide)?

The canonical SMILES for 2-[4-[2-[bis(carboxymethyl)amino]-5-(4-nitrophenyl)pentyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide) is CN1CCN(C)CCN(CC(CCCc2ccc([N+](=O)[O-])cc2)N(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC1.O=C=O.O=C=O.

What is the InChIKey of 2-[4-[2-[bis(carboxymethyl)amino]-5-(4-nitrophenyl)pentyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide)?

The InChIKey is RNZTYYLJIHFNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N6O8.2CO2/c1-28-10-11-29(2)13-15-31(19-25(34)35)17-16-30(14-12-28)18-24(32(20-26(36)37)21-27(38)39)5-3-4-22-6-8-23(9-7-22)33(40)41;2*2-1-3/h6-9,24H,3-5,10-21H2,1-2H3,(H,34,35)(H,36,37)(H,38,39);;.

What are the key properties of 2-[4-[2-[bis(carboxymethyl)amino]-5-(4-nitrophenyl)pentyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide)?

2-[4-[2-[bis(carboxymethyl)amino]-5-(4-nitrophenyl)pentyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide) has a molecular weight of 668.70 g/mol, XLogP of -0.84, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[bis(carboxymethyl)amino]-5-(4-nitrophenyl)pentyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide) is sourced from PubChem (CID 160679916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).