carbon dioxide;5-[4-(carboxymethyl)-7-methyl-1,4,7-triazonan-1-yl]-8-(4-nitrophenyl)octanoic acid

C24H36N4O8 — CID 91017510

IUPACcarbon dioxide;5-[4-(carboxymethyl)-7-methyl-1,4,7-triazonan-1-yl]-8-(4-nitrophenyl)octanoic acid
SMILESCN1CCN(CC(=O)O)CCN(C(CCCC(=O)O)CCCc2ccc([N+](=O)[O-])cc2)CC1.O=C=O
InChIInChI=1S/C23H36N4O6.CO2/c1-24-12-14-25(18-23(30)31)15-17-26(16-13-24)20(6-3-7-22(28)29)5-2-4-19-8-10-21(11-9-19)27(32)33;2-1-3/h8-11,20H,2-7,12-18H2,1H3,(H,28,29)(H,30,31);
InChIKeyJVZGZNGWTKIILQ-UHFFFAOYSA-N
MW508.57 g/mol
LogP1.59
Rot. Bonds12

About carbon dioxide;5-[4-(carboxymethyl)-7-methyl-1,4,7-triazonan-1-yl]-8-(4-nitrophenyl)octanoic acid

carbon dioxide;5-[4-(carboxymethyl)-7-methyl-1,4,7-triazonan-1-yl]-8-(4-nitrophenyl)octanoic acid (PubChem CID 91017510) has the molecular formula C24H36N4O8 and a molecular weight of 508.57 g/mol. Its IUPAC name is carbon dioxide;5-[4-(carboxymethyl)-7-methyl-1,4,7-triazonan-1-yl]-8-(4-nitrophenyl)octanoic acid.

Molecular Properties

Compound Namecarbon dioxide;5-[4-(carboxymethyl)-7-methyl-1,4,7-triazonan-1-yl]-8-(4-nitrophenyl)octanoic acid
PubChem CID91017510
Molecular FormulaC24H36N4O8
Molecular Weight508.57 g/mol
Exact Mass508.25
IUPAC Namecarbon dioxide;5-[4-(carboxymethyl)-7-methyl-1,4,7-triazonan-1-yl]-8-(4-nitrophenyl)octanoic acid
SMILESCN1CCN(CC(=O)O)CCN(C(CCCC(=O)O)CCCc2ccc([N+](=O)[O-])cc2)CC1.O=C=O
InChIInChI=1S/C23H36N4O6.CO2/c1-24-12-14-25(18-23(30)31)15-17-26(16-13-24)20(6-3-7-22(28)29)5-2-4-19-8-10-21(11-9-19)27(32)33;2-1-3/h8-11,20H,2-7,12-18H2,1H3,(H,28,29)(H,30,31);
InChIKeyJVZGZNGWTKIILQ-UHFFFAOYSA-N
XLogP1.59
TPSA161.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[1-[bis(carboxymethyl)amino]-7-(4-nitrophenyl)heptan-2-yl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid
CID 70822099
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
2-[4-[1-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 59622857
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-4-(4-nitrophenyl)butanoic acid
CID 139570247
2-(4-methylpiperazin-1-yl)-1-[4-[5-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]pentyl]phenyl]ethanone
CID 170861790
4-(4-nitrophenyl)-2-[4,7,10-tris(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanamide
CID 101404714
1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone
CID 60505162
4-[2-(4-nitrophenyl)ethylamino]butanoic acid
CID 43520095
2-methyl-6-(4-nitrophenyl)hexan-3-one
CID 43520086
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[2-(4-nitrophenyl)ethylsulfanyl]acetic acid
CID 43519860

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;5-[4-(carboxymethyl)-7-methyl-1,4,7-triazonan-1-yl]-8-(4-nitrophenyl)octanoic acid?
The IUPAC name of carbon dioxide;5-[4-(carboxymethyl)-7-methyl-1,4,7-triazonan-1-yl]-8-(4-nitrophenyl)octanoic acid (CID 91017510) is carbon dioxide;5-[4-(carboxymethyl)-7-methyl-1,4,7-triazonan-1-yl]-8-(4-nitrophenyl)octanoic acid.
What is the SMILES notation for carbon dioxide;5-[4-(carboxymethyl)-7-methyl-1,4,7-triazonan-1-yl]-8-(4-nitrophenyl)octanoic acid?
The canonical SMILES for carbon dioxide;5-[4-(carboxymethyl)-7-methyl-1,4,7-triazonan-1-yl]-8-(4-nitrophenyl)octanoic acid is CN1CCN(CC(=O)O)CCN(C(CCCC(=O)O)CCCc2ccc([N+](=O)[O-])cc2)CC1.O=C=O.
What is the InChIKey of carbon dioxide;5-[4-(carboxymethyl)-7-methyl-1,4,7-triazonan-1-yl]-8-(4-nitrophenyl)octanoic acid?
The InChIKey is JVZGZNGWTKIILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O6.CO2/c1-24-12-14-25(18-23(30)31)15-17-26(16-13-24)20(6-3-7-22(28)29)5-2-4-19-8-10-21(11-9-19)27(32)33;2-1-3/h8-11,20H,2-7,12-18H2,1H3,(H,28,29)(H,30,31);.
What are the key properties of carbon dioxide;5-[4-(carboxymethyl)-7-methyl-1,4,7-triazonan-1-yl]-8-(4-nitrophenyl)octanoic acid?
carbon dioxide;5-[4-(carboxymethyl)-7-methyl-1,4,7-triazonan-1-yl]-8-(4-nitrophenyl)octanoic acid has a molecular weight of 508.57 g/mol, XLogP of 1.59, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;5-[4-(carboxymethyl)-7-methyl-1,4,7-triazonan-1-yl]-8-(4-nitrophenyl)octanoic acid is sourced from PubChem (CID 91017510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).