[(4-heptylanilino)-phosphonomethyl]phosphonic acid

C14H25NO6P2 — CID 5277463

IUPAC[(4-heptylanilino)-phosphonomethyl]phosphonic acid
SMILESCCCCCCCc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIInChI=1S/C14H25NO6P2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)15-14(22(16,17)18)23(19,20)21/h8-11,14-15H,2-7H2,1H3,(H2,16,17,18)(H2,19,20,21)
InChIKeyIGHWTRWWSFAETJ-UHFFFAOYSA-N
MW365.30 g/mol
LogP3.25
Rot. Bonds10

About [(4-heptylanilino)-phosphonomethyl]phosphonic acid

[(4-heptylanilino)-phosphonomethyl]phosphonic acid (PubChem CID 5277463) has the molecular formula C14H25NO6P2 and a molecular weight of 365.30 g/mol. Its IUPAC name is [(4-heptylanilino)-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[(4-heptylanilino)-phosphonomethyl]phosphonic acid
PubChem CID5277463
Molecular FormulaC14H25NO6P2
Molecular Weight365.30 g/mol
Exact Mass365.12
IUPAC Name[(4-heptylanilino)-phosphonomethyl]phosphonic acid
SMILESCCCCCCCc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIInChI=1S/C14H25NO6P2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)15-14(22(16,17)18)23(19,20)21/h8-11,14-15H,2-7H2,1H3,(H2,16,17,18)(H2,19,20,21)
InChIKeyIGHWTRWWSFAETJ-UHFFFAOYSA-N
XLogP3.25
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 53.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4-heptylanilino)-phosphonomethyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[(4-dodecylphenyl)methylamino]-phosphonomethyl]phosphonic acid
CID 21278710
[[4-[[4-(diphosphonomethylamino)phenyl]methyl]anilino]-phosphonomethyl]phosphonic acid
CID 118707094
[[(4-decyl-2-pyridinyl)amino]-phosphonomethyl]phosphonic acid
CID 135220945
N-heptan-4-yl-4-pentylaniline
CID 63421629
(4-pentadecylphenyl)phosphonic acid
CID 68995736
tris(4-nonylphenol);phosphoric acid
CID 71361187
N-(1-chlorobutyl)-4-dodecylaniline
CID 141225879
[3-amino-7-(4-hexylphenyl)heptyl]phosphonic acid
CID 10150154
N-methyl-4-nonadecylaniline
CID 175903606
4-hexadecyl-N-methylaniline
CID 22361119
3-(4-dodecylanilino)-3-hydroxypropane-1-sulfonic acid
CID 141171182
[2-hydroxy-3-[(4-nonylphenyl)methylamino]propyl]phosphonic acid
CID 59691795

Frequently Asked Questions

What is the IUPAC name of [(4-heptylanilino)-phosphonomethyl]phosphonic acid?
The IUPAC name of [(4-heptylanilino)-phosphonomethyl]phosphonic acid (CID 5277463) is [(4-heptylanilino)-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [(4-heptylanilino)-phosphonomethyl]phosphonic acid?
The canonical SMILES for [(4-heptylanilino)-phosphonomethyl]phosphonic acid is CCCCCCCc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1.
What is the InChIKey of [(4-heptylanilino)-phosphonomethyl]phosphonic acid?
The InChIKey is IGHWTRWWSFAETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO6P2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)15-14(22(16,17)18)23(19,20)21/h8-11,14-15H,2-7H2,1H3,(H2,16,17,18)(H2,19,20,21).
What are the key properties of [(4-heptylanilino)-phosphonomethyl]phosphonic acid?
[(4-heptylanilino)-phosphonomethyl]phosphonic acid has a molecular weight of 365.30 g/mol, XLogP of 3.25, 10 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-heptylanilino)-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 5277463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).