1-aminooctadecyl bis(4-methylpentyl) phosphate

C30H64NO4P — CID 90201142

IUPAC1-aminooctadecyl bis(4-methylpentyl) phosphate
SMILESCCCCCCCCCCCCCCCCCC(N)OP(=O)(OCCCC(C)C)OCCCC(C)C
InChIInChI=1S/C30H64NO4P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(31)35-36(32,33-26-21-23-28(2)3)34-27-22-24-29(4)5/h28-30H,6-27,31H2,1-5H3
InChIKeyBBJOYXVVFYQPQM-UHFFFAOYSA-N
MW533.82 g/mol
LogP10.56
Rot. Bonds28

About 1-aminooctadecyl bis(4-methylpentyl) phosphate

1-aminooctadecyl bis(4-methylpentyl) phosphate (PubChem CID 90201142) has the molecular formula C30H64NO4P and a molecular weight of 533.82 g/mol. Its IUPAC name is 1-aminooctadecyl bis(4-methylpentyl) phosphate.

Molecular Properties

Compound Name1-aminooctadecyl bis(4-methylpentyl) phosphate
PubChem CID90201142
Molecular FormulaC30H64NO4P
Molecular Weight533.82 g/mol
Exact Mass533.46
IUPAC Name1-aminooctadecyl bis(4-methylpentyl) phosphate
SMILESCCCCCCCCCCCCCCCCCC(N)OP(=O)(OCCCC(C)C)OCCCC(C)C
InChIInChI=1S/C30H64NO4P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(31)35-36(32,33-26-21-23-28(2)3)34-27-22-24-29(4)5/h28-30H,6-27,31H2,1-5H3
InChIKeyBBJOYXVVFYQPQM-UHFFFAOYSA-N
XLogP10.56
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.82
LogP ≤ 510.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-aminooctadecyl 6-methylheptyl hydrogen phosphate
CID 175594920
azane;bis(4-methylpentyl) octadecyl phosphate
CID 175249192
bis(6-methylheptoxy)phosphoryl octadecanoate
CID 174694628
butyl diheptan-2-yl phosphate
CID 22497679
bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine
CID 175403528
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
dihexyl 2-methylpentan-3-yl phosphate
CID 90947850
2-methyldecane
CID 23415
2-methyltetratriacontane
CID 14275207
2-methylpentaoctacontane
CID 90745672
2-methyloctacosane
CID 519147

Frequently Asked Questions

What is the IUPAC name of 1-aminooctadecyl bis(4-methylpentyl) phosphate?
The IUPAC name of 1-aminooctadecyl bis(4-methylpentyl) phosphate (CID 90201142) is 1-aminooctadecyl bis(4-methylpentyl) phosphate.
What is the SMILES notation for 1-aminooctadecyl bis(4-methylpentyl) phosphate?
The canonical SMILES for 1-aminooctadecyl bis(4-methylpentyl) phosphate is CCCCCCCCCCCCCCCCCC(N)OP(=O)(OCCCC(C)C)OCCCC(C)C.
What is the InChIKey of 1-aminooctadecyl bis(4-methylpentyl) phosphate?
The InChIKey is BBJOYXVVFYQPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H64NO4P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(31)35-36(32,33-26-21-23-28(2)3)34-27-22-24-29(4)5/h28-30H,6-27,31H2,1-5H3.
What are the key properties of 1-aminooctadecyl bis(4-methylpentyl) phosphate?
1-aminooctadecyl bis(4-methylpentyl) phosphate has a molecular weight of 533.82 g/mol, XLogP of 10.56, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminooctadecyl bis(4-methylpentyl) phosphate is sourced from PubChem (CID 90201142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).