3-[2-[methyl-(1-phenyl-2-propylheptyl)amino]butyl]pentane-1,2,4,5-tetracarboxylic acid

C30H47NO8 — CID 174532071

IUPAC3-[2-[methyl-(1-phenyl-2-propylheptyl)amino]butyl]pentane-1,2,4,5-tetracarboxylic acid
SMILESCCCCCC(CCC)C(c1ccccc1)N(C)C(CC)CC(C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C30H47NO8/c1-5-8-10-14-20(13-6-2)28(21-15-11-9-12-16-21)31(4)22(7-3)17-23(24(29(36)37)18-26(32)33)25(30(38)39)19-27(34)35/h9,11-12,15-16,20,22-25,28H,5-8,10,13-14,17-19H2,1-4H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyNVXRCSHQLSWATM-UHFFFAOYSA-N
MW549.71 g/mol
LogP5.79
Rot. Bonds21

About 3-[2-[methyl-(1-phenyl-2-propylheptyl)amino]butyl]pentane-1,2,4,5-tetracarboxylic acid

3-[2-[methyl-(1-phenyl-2-propylheptyl)amino]butyl]pentane-1,2,4,5-tetracarboxylic acid (PubChem CID 174532071) has the molecular formula C30H47NO8 and a molecular weight of 549.71 g/mol. Its IUPAC name is 3-[2-[methyl-(1-phenyl-2-propylheptyl)amino]butyl]pentane-1,2,4,5-tetracarboxylic acid.

Molecular Properties

Compound Name3-[2-[methyl-(1-phenyl-2-propylheptyl)amino]butyl]pentane-1,2,4,5-tetracarboxylic acid
PubChem CID174532071
Molecular FormulaC30H47NO8
Molecular Weight549.71 g/mol
Exact Mass549.33
IUPAC Name3-[2-[methyl-(1-phenyl-2-propylheptyl)amino]butyl]pentane-1,2,4,5-tetracarboxylic acid
SMILESCCCCCC(CCC)C(c1ccccc1)N(C)C(CC)CC(C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C30H47NO8/c1-5-8-10-14-20(13-6-2)28(21-15-11-9-12-16-21)31(4)22(7-3)17-23(24(29(36)37)18-26(32)33)25(30(38)39)19-27(34)35/h9,11-12,15-16,20,22-25,28H,5-8,10,13-14,17-19H2,1-4H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyNVXRCSHQLSWATM-UHFFFAOYSA-N
XLogP5.79
TPSA152.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1-phenylheptan-2-yl)butanedioic acid
CID 175459983
2-(2-methyloctadecan-3-yl)butanedioic acid
CID 87918895
(1R)-1-[ethyl(methyl)amino]-1-phenyl-3-propylnonan-2-one
CID 130436491
2-(15-methyltritriacontan-14-yl)butanedioic acid
CID 87918896
3-ethyl-2-phenylhexanoic acid
CID 143465377
3-ethyl-2-octadecylpentanedioic acid
CID 139935134
N-ethyl-N-methylethanamine;1-phenylheptylbenzene
CID 18402602
2-ethyl-4-phenyl-3-propylhexanoic acid
CID 70503119
2-(1-phenylethyl)butanedioic acid
CID 2837676
2-phenylheptanamide
CID 67221214
5-tert-butyl-4-(2,2-dimethylpentan-3-yl)-3-phenyloctadecanoic acid
CID 174980578
1-phenylhexylcarbamic acid
CID 21477897

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl-(1-phenyl-2-propylheptyl)amino]butyl]pentane-1,2,4,5-tetracarboxylic acid?
The IUPAC name of 3-[2-[methyl-(1-phenyl-2-propylheptyl)amino]butyl]pentane-1,2,4,5-tetracarboxylic acid (CID 174532071) is 3-[2-[methyl-(1-phenyl-2-propylheptyl)amino]butyl]pentane-1,2,4,5-tetracarboxylic acid.
What is the SMILES notation for 3-[2-[methyl-(1-phenyl-2-propylheptyl)amino]butyl]pentane-1,2,4,5-tetracarboxylic acid?
The canonical SMILES for 3-[2-[methyl-(1-phenyl-2-propylheptyl)amino]butyl]pentane-1,2,4,5-tetracarboxylic acid is CCCCCC(CCC)C(c1ccccc1)N(C)C(CC)CC(C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 3-[2-[methyl-(1-phenyl-2-propylheptyl)amino]butyl]pentane-1,2,4,5-tetracarboxylic acid?
The InChIKey is NVXRCSHQLSWATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47NO8/c1-5-8-10-14-20(13-6-2)28(21-15-11-9-12-16-21)31(4)22(7-3)17-23(24(29(36)37)18-26(32)33)25(30(38)39)19-27(34)35/h9,11-12,15-16,20,22-25,28H,5-8,10,13-14,17-19H2,1-4H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39).
What are the key properties of 3-[2-[methyl-(1-phenyl-2-propylheptyl)amino]butyl]pentane-1,2,4,5-tetracarboxylic acid?
3-[2-[methyl-(1-phenyl-2-propylheptyl)amino]butyl]pentane-1,2,4,5-tetracarboxylic acid has a molecular weight of 549.71 g/mol, XLogP of 5.79, 21 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl-(1-phenyl-2-propylheptyl)amino]butyl]pentane-1,2,4,5-tetracarboxylic acid is sourced from PubChem (CID 174532071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).