2-[4-[1-[bis(carboxymethyl)amino]-7-(4-nitrophenyl)heptan-2-yl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid

C26H41N5O8 — CID 70822099

IUPAC2-[4-[1-[bis(carboxymethyl)amino]-7-(4-nitrophenyl)heptan-2-yl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid
SMILESCN1CCN(CC(=O)O)CCN(C(CCCCCc2ccc([N+](=O)[O-])cc2)CN(CC(=O)O)CC(=O)O)CC1
InChIInChI=1S/C26H41N5O8/c1-27-11-13-28(18-24(32)33)14-16-30(15-12-27)23(17-29(19-25(34)35)20-26(36)37)6-4-2-3-5-21-7-9-22(10-8-21)31(38)39/h7-10,23H,2-6,11-20H2,1H3,(H,32,33)(H,34,35)(H,36,37)
InChIKeyKHLQITOTUFIAAO-UHFFFAOYSA-N
MW551.64 g/mol
LogP1.17
Rot. Bonds16

About 2-[4-[1-[bis(carboxymethyl)amino]-7-(4-nitrophenyl)heptan-2-yl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid

2-[4-[1-[bis(carboxymethyl)amino]-7-(4-nitrophenyl)heptan-2-yl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 70822099) has the molecular formula C26H41N5O8 and a molecular weight of 551.64 g/mol. Its IUPAC name is 2-[4-[1-[bis(carboxymethyl)amino]-7-(4-nitrophenyl)heptan-2-yl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[bis(carboxymethyl)amino]-7-(4-nitrophenyl)heptan-2-yl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid
PubChem CID70822099
Molecular FormulaC26H41N5O8
Molecular Weight551.64 g/mol
Exact Mass551.30
IUPAC Name2-[4-[1-[bis(carboxymethyl)amino]-7-(4-nitrophenyl)heptan-2-yl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid
SMILESCN1CCN(CC(=O)O)CCN(C(CCCCCc2ccc([N+](=O)[O-])cc2)CN(CC(=O)O)CC(=O)O)CC1
InChIInChI=1S/C26H41N5O8/c1-27-11-13-28(18-24(32)33)14-16-30(15-12-27)23(17-29(19-25(34)35)20-26(36)37)6-4-2-3-5-21-7-9-22(10-8-21)31(38)39/h7-10,23H,2-6,11-20H2,1H3,(H,32,33)(H,34,35)(H,36,37)
InChIKeyKHLQITOTUFIAAO-UHFFFAOYSA-N
XLogP1.17
TPSA168.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-3-(4-nitrophenyl)propan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 59622857
carbon dioxide;5-[4-(carboxymethyl)-7-methyl-1,4,7-triazonan-1-yl]-8-(4-nitrophenyl)octanoic acid
CID 91017510
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-[2-methylpropyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid
CID 63065910
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
2-(4-methylpiperazin-1-yl)-1-[4-[5-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]pentyl]phenyl]ethanone
CID 170861790
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-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
4-[1-[bis(carboxymethyl)amino]-4-(4-methylphenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonane-1-carboxylic acid
CID 177187686
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
N,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid
CID 173432870

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[bis(carboxymethyl)amino]-7-(4-nitrophenyl)heptan-2-yl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-[bis(carboxymethyl)amino]-7-(4-nitrophenyl)heptan-2-yl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid (CID 70822099) is 2-[4-[1-[bis(carboxymethyl)amino]-7-(4-nitrophenyl)heptan-2-yl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-[bis(carboxymethyl)amino]-7-(4-nitrophenyl)heptan-2-yl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-[bis(carboxymethyl)amino]-7-(4-nitrophenyl)heptan-2-yl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid is CN1CCN(CC(=O)O)CCN(C(CCCCCc2ccc([N+](=O)[O-])cc2)CN(CC(=O)O)CC(=O)O)CC1.
What is the InChIKey of 2-[4-[1-[bis(carboxymethyl)amino]-7-(4-nitrophenyl)heptan-2-yl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is KHLQITOTUFIAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O8/c1-27-11-13-28(18-24(32)33)14-16-30(15-12-27)23(17-29(19-25(34)35)20-26(36)37)6-4-2-3-5-21-7-9-22(10-8-21)31(38)39/h7-10,23H,2-6,11-20H2,1H3,(H,32,33)(H,34,35)(H,36,37).
What are the key properties of 2-[4-[1-[bis(carboxymethyl)amino]-7-(4-nitrophenyl)heptan-2-yl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid?
2-[4-[1-[bis(carboxymethyl)amino]-7-(4-nitrophenyl)heptan-2-yl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 551.64 g/mol, XLogP of 1.17, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[bis(carboxymethyl)amino]-7-(4-nitrophenyl)heptan-2-yl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 70822099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).