(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hexane-1,5-diamine

C10H29N3O7P2 — CID 174676436

IUPAC(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hexane-1,5-diamine
SMILESCC(N)CCCCN.NCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H16N2.C4H13NO7P2/c1-6(8)4-2-3-5-7;5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,2-5,7-8H2,1H3;6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)
InChIKeyMYCGZKJHKNQXIH-UHFFFAOYSA-N
MW365.30 g/mol
LogP-0.81
Rot. Bonds9

About (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hexane-1,5-diamine

(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hexane-1,5-diamine (PubChem CID 174676436) has the molecular formula C10H29N3O7P2 and a molecular weight of 365.30 g/mol. Its IUPAC name is (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hexane-1,5-diamine.

Molecular Properties

Compound Name(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hexane-1,5-diamine
PubChem CID174676436
Molecular FormulaC10H29N3O7P2
Molecular Weight365.30 g/mol
Exact Mass365.15
IUPAC Name(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hexane-1,5-diamine
SMILESCC(N)CCCCN.NCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H16N2.C4H13NO7P2/c1-6(8)4-2-3-5-7;5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,2-5,7-8H2,1H3;6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)
InChIKeyMYCGZKJHKNQXIH-UHFFFAOYSA-N
XLogP-0.81
TPSA213.35 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.30
LogP ≤ 5-0.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hexane-1,5-diamine 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

calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 173126792
disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 172998840
sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate
CID 173035382
potassium;sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate
CID 173273911
(8S)-nonane-1,8-diamine
CID 87205838
decane-1,9-diamine
CID 23448369
undecane-1,10-diamine
CID 140782210
CID 130206263
CID 130206263
(5-amino-1-hydroxy-2-methyl-1-phosphonopentyl)phosphonic acid
CID 87843654
(6-amino-1-hydroxy-2-iodo-1-phosphonohexyl)phosphonic acid
CID 18788099
(4-amino-1-hydroxy-4-methylselanyl-1-phosphonobutyl)phosphonic acid
CID 174994395
dodecan-1-amine;dodecan-2-amine
CID 88815564

Frequently Asked Questions

What is the IUPAC name of (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hexane-1,5-diamine?
The IUPAC name of (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hexane-1,5-diamine (CID 174676436) is (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hexane-1,5-diamine.
What is the SMILES notation for (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hexane-1,5-diamine?
The canonical SMILES for (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hexane-1,5-diamine is CC(N)CCCCN.NCCCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hexane-1,5-diamine?
The InChIKey is MYCGZKJHKNQXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2.C4H13NO7P2/c1-6(8)4-2-3-5-7;5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,2-5,7-8H2,1H3;6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12).
What are the key properties of (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hexane-1,5-diamine?
(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hexane-1,5-diamine has a molecular weight of 365.30 g/mol, XLogP of -0.81, 9 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hexane-1,5-diamine is sourced from PubChem (CID 174676436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).