2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-10-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C25H34N6O8 — CID 138673436

IUPAC2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-10-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2cc([N+](=O)[O-])ccc2O)CCN(CC(=O)O)CCN(Cc2cccc[n+]2[O-])CC1
InChIInChI=1S/C25H34N6O8/c32-23-5-4-21(31(38)39)15-20(23)16-26-7-11-28(18-24(33)34)13-9-27(17-22-3-1-2-6-30(22)37)10-14-29(12-8-26)19-25(35)36/h1-6,15,32H,7-14,16-19H2,(H,33,34)(H,35,36)
InChIKeyLWVJWICFEDRSAP-UHFFFAOYSA-N
MW546.58 g/mol
LogP0.02
Rot. Bonds9

About 2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-10-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-10-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 138673436) has the molecular formula C25H34N6O8 and a molecular weight of 546.58 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-10-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-10-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID138673436
Molecular FormulaC25H34N6O8
Molecular Weight546.58 g/mol
Exact Mass546.24
IUPAC Name2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-10-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2cc([N+](=O)[O-])ccc2O)CCN(CC(=O)O)CCN(Cc2cccc[n+]2[O-])CC1
InChIInChI=1S/C25H34N6O8/c32-23-5-4-21(31(38)39)15-20(23)16-26-7-11-28(18-24(33)34)13-9-27(17-22-3-1-2-6-30(22)37)10-14-29(12-8-26)19-25(35)36/h1-6,15,32H,7-14,16-19H2,(H,33,34)(H,35,36)
InChIKeyLWVJWICFEDRSAP-UHFFFAOYSA-N
XLogP0.02
TPSA177.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-10-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 138673497
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol
CID 783305
2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol
CID 782645
2-[4,7-bis(carboxymethyl)-10-[(4-chloro-1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 138673437
4-nitro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]phenol
CID 501130
methyl 3-[4-[(2-hydroxy-5-nitrophenyl)methyl]piperazin-1-yl]-2-methylpropanoate
CID 155737281
2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62822748
4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenol
CID 3812937
2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 107350091
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
2-[4-[(2-hydroxy-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061405
2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 114382038

Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-10-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-10-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 138673436) is 2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-10-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-10-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-10-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(Cc2cc([N+](=O)[O-])ccc2O)CCN(CC(=O)O)CCN(Cc2cccc[n+]2[O-])CC1.
What is the InChIKey of 2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-10-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is LWVJWICFEDRSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O8/c32-23-5-4-21(31(38)39)15-20(23)16-26-7-11-28(18-24(33)34)13-9-27(17-22-3-1-2-6-30(22)37)10-14-29(12-8-26)19-25(35)36/h1-6,15,32H,7-14,16-19H2,(H,33,34)(H,35,36).
What are the key properties of 2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-10-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-10-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 546.58 g/mol, XLogP of 0.02, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-10-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 138673436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).