bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine

C30H66NO4P — CID 175403528

IUPACbis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine
SMILESCC(C)CCCCCOP(=O)(O)OCCCCCC(C)C.CCCCCCCCCCCCCCN
InChIInChI=1S/C16H35O4P.C14H31N/c1-15(2)11-7-5-9-13-19-21(17,18)20-14-10-6-8-12-16(3)4;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15-16H,5-14H2,1-4H3,(H,17,18);2-15H2,1H3
InChIKeyKFVVAKKNXUEEKJ-UHFFFAOYSA-N
MW535.84 g/mol
LogP10.20
Rot. Bonds26

About bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine

bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine (PubChem CID 175403528) has the molecular formula C30H66NO4P and a molecular weight of 535.84 g/mol. Its IUPAC name is bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine.

Molecular Properties

Compound Namebis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine
PubChem CID175403528
Molecular FormulaC30H66NO4P
Molecular Weight535.84 g/mol
Exact Mass535.47
IUPAC Namebis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine
SMILESCC(C)CCCCCOP(=O)(O)OCCCCCC(C)C.CCCCCCCCCCCCCCN
InChIInChI=1S/C16H35O4P.C14H31N/c1-15(2)11-7-5-9-13-19-21(17,18)20-14-10-6-8-12-16(3)4;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15-16H,5-14H2,1-4H3,(H,17,18);2-15H2,1H3
InChIKeyKFVVAKKNXUEEKJ-UHFFFAOYSA-N
XLogP10.20
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.84
LogP ≤ 510.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-aminohexyl hexadecyl hydrogen phosphate
CID 71341995
butyl hexyl hydrogen phosphate;dodecan-1-amine
CID 175403513
bis(20-methylhenicosyl) hydrogen phosphate
CID 141458391
bis(12-methyltridecyl) hydrogen phosphate
CID 141458390
1-aminooctadecyl 6-methylheptyl hydrogen phosphate
CID 175594920
ethyl 16-methylheptadecyl hydrogen phosphate
CID 174994214
didecyl hydrogen phosphate;dodecane-1,1-diamine
CID 173350501
hexyl nonyl hydrogen phosphate
CID 23169649
decyl dodecyl hydrogen phosphate
CID 20810618
hexadecyl hexyl hydrogen phosphate
CID 15132676
bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol
CID 175031846
[hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate
CID 534663

Frequently Asked Questions

What is the IUPAC name of bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine?
The IUPAC name of bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine (CID 175403528) is bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine.
What is the SMILES notation for bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine?
The canonical SMILES for bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine is CC(C)CCCCCOP(=O)(O)OCCCCCC(C)C.CCCCCCCCCCCCCCN.
What is the InChIKey of bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine?
The InChIKey is KFVVAKKNXUEEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O4P.C14H31N/c1-15(2)11-7-5-9-13-19-21(17,18)20-14-10-6-8-12-16(3)4;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15-16H,5-14H2,1-4H3,(H,17,18);2-15H2,1H3.
What are the key properties of bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine?
bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine has a molecular weight of 535.84 g/mol, XLogP of 10.20, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine is sourced from PubChem (CID 175403528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).