[dicarboxy-(tripentylazaniumyl)methyl]-tripentylazanium

C33H68N2O4+2 — CID 87560991

IUPAC[dicarboxy-(tripentylazaniumyl)methyl]-tripentylazanium
SMILESCCCCC[N+](CCCCC)(CCCCC)C(C(=O)O)(C(=O)O)[N+](CCCCC)(CCCCC)CCCCC
InChIInChI=1S/C33H66N2O4/c1-7-13-19-25-34(26-20-14-8-2,27-21-15-9-3)33(31(36)37,32(38)39)35(28-22-16-10-4,29-23-17-11-5)30-24-18-12-6/h7-30H2,1-6H3/p+2
InChIKeyPSHGUFDQUOSJFP-UHFFFAOYSA-P
MW556.92 g/mol
LogP8.63
Rot. Bonds28

About [dicarboxy-(tripentylazaniumyl)methyl]-tripentylazanium

[dicarboxy-(tripentylazaniumyl)methyl]-tripentylazanium (PubChem CID 87560991) has the molecular formula C33H68N2O4+2 and a molecular weight of 556.92 g/mol. Its IUPAC name is [dicarboxy-(tripentylazaniumyl)methyl]-tripentylazanium.

Molecular Properties

Compound Name[dicarboxy-(tripentylazaniumyl)methyl]-tripentylazanium
PubChem CID87560991
Molecular FormulaC33H68N2O4+2
Molecular Weight556.92 g/mol
Exact Mass556.52
IUPAC Name[dicarboxy-(tripentylazaniumyl)methyl]-tripentylazanium
SMILESCCCCC[N+](CCCCC)(CCCCC)C(C(=O)O)(C(=O)O)[N+](CCCCC)(CCCCC)CCCCC
InChIInChI=1S/C33H66N2O4/c1-7-13-19-25-34(26-20-14-8-2,27-21-15-9-3)33(31(36)37,32(38)39)35(28-22-16-10-4,29-23-17-11-5)30-24-18-12-6/h7-30H2,1-6H3/p+2
InChIKeyPSHGUFDQUOSJFP-UHFFFAOYSA-P
XLogP8.63
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.92
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[dicarboxy-(trioctylazaniumyl)methyl]-trioctylazanium
CID 87561149
carbonic acid;bis(hexane)
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(9-octanoyl-8,10-dioxoheptadecan-9-yl)-trioctylazanium chloride
CID 141086922
3-carboxypentan-3-yl-dimethyl-nonadecylazanium
CID 23028156
acetic acid;didecyl(dimethyl)azanium
CID 87374171
2-amino-2-octadecylicosanoic acid
CID 18935913
acetic acid;decane
CID 172853582
icosane;oxalic acid
CID 175691290
acetic acid;nonane
CID 174272180
2-carboxypropan-2-yl-dimethyl-[4-(pentylamino)butyl]azanium
CID 87661288
carboxymethyl-docosyl-dimethylazanium
CID 21149404
pentane;2,2,2-trifluoroacetic acid
CID 161039566

Frequently Asked Questions

What is the IUPAC name of [dicarboxy-(tripentylazaniumyl)methyl]-tripentylazanium?
The IUPAC name of [dicarboxy-(tripentylazaniumyl)methyl]-tripentylazanium (CID 87560991) is [dicarboxy-(tripentylazaniumyl)methyl]-tripentylazanium.
What is the SMILES notation for [dicarboxy-(tripentylazaniumyl)methyl]-tripentylazanium?
The canonical SMILES for [dicarboxy-(tripentylazaniumyl)methyl]-tripentylazanium is CCCCC[N+](CCCCC)(CCCCC)C(C(=O)O)(C(=O)O)[N+](CCCCC)(CCCCC)CCCCC.
What is the InChIKey of [dicarboxy-(tripentylazaniumyl)methyl]-tripentylazanium?
The InChIKey is PSHGUFDQUOSJFP-UHFFFAOYSA-P. The full InChI is InChI=1S/C33H66N2O4/c1-7-13-19-25-34(26-20-14-8-2,27-21-15-9-3)33(31(36)37,32(38)39)35(28-22-16-10-4,29-23-17-11-5)30-24-18-12-6/h7-30H2,1-6H3/p+2.
What are the key properties of [dicarboxy-(tripentylazaniumyl)methyl]-tripentylazanium?
[dicarboxy-(tripentylazaniumyl)methyl]-tripentylazanium has a molecular weight of 556.92 g/mol, XLogP of 8.63, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [dicarboxy-(tripentylazaniumyl)methyl]-tripentylazanium is sourced from PubChem (CID 87560991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).