butane;N-(3-methylheptyl)formamide;phosphoric acid

C13H38NO13P3 — CID 175488083

IUPACbutane;N-(3-methylheptyl)formamide;phosphoric acid
SMILESCCCC.CCCCC(C)CCNC=O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C9H19NO.C4H10.3H3O4P/c1-3-4-5-9(2)6-7-10-8-11;1-3-4-2;3*1-5(2,3)4/h8-9H,3-7H2,1-2H3,(H,10,11);3-4H2,1-2H3;3*(H3,1,2,3,4)
InChIKeyDKNDONZYDVDPCS-UHFFFAOYSA-N
MW509.36 g/mol
LogP0.97
Rot. Bonds8

About butane;N-(3-methylheptyl)formamide;phosphoric acid

butane;N-(3-methylheptyl)formamide;phosphoric acid (PubChem CID 175488083) has the molecular formula C13H38NO13P3 and a molecular weight of 509.36 g/mol. Its IUPAC name is butane;N-(3-methylheptyl)formamide;phosphoric acid.

Molecular Properties

Compound Namebutane;N-(3-methylheptyl)formamide;phosphoric acid
PubChem CID175488083
Molecular FormulaC13H38NO13P3
Molecular Weight509.36 g/mol
Exact Mass509.16
IUPAC Namebutane;N-(3-methylheptyl)formamide;phosphoric acid
SMILESCCCC.CCCCC(C)CCNC=O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C9H19NO.C4H10.3H3O4P/c1-3-4-5-9(2)6-7-10-8-11;1-3-4-2;3*1-5(2,3)4/h8-9H,3-7H2,1-2H3,(H,10,11);3-4H2,1-2H3;3*(H3,1,2,3,4)
InChIKeyDKNDONZYDVDPCS-UHFFFAOYSA-N
XLogP0.97
TPSA262.38 Ų
H-Bond Donors10
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.36
LogP ≤ 50.97
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butane;N-(3-methylheptyl)formamide;phosphoric 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

5-methyl-N-propylnonan-1-amine
CID 123719528
2-(3-methylheptylamino)ethanol
CID 87944554
phosphoric acid;tributyl(methyl)phosphanium
CID 166680840
N-octylheptadecan-1-amine;phosphoric acid
CID 174994619
7-methyl-N-propyltridecan-1-amine
CID 123278261
N-(3-hydroxyhexyl)formamide
CID 54084231
ethane;N-pentylformamide
CID 145350301
N-tetracosylformamide
CID 54077607
N-pentacosylformamide
CID 88723962
N-(4-butyldecyl)formamide
CID 166649158
(5R)-N,5-dimethylnonan-1-amine
CID 130290865
N-(2-methylnonyl)formamide
CID 146433499

Frequently Asked Questions

What is the IUPAC name of butane;N-(3-methylheptyl)formamide;phosphoric acid?
The IUPAC name of butane;N-(3-methylheptyl)formamide;phosphoric acid (CID 175488083) is butane;N-(3-methylheptyl)formamide;phosphoric acid.
What is the SMILES notation for butane;N-(3-methylheptyl)formamide;phosphoric acid?
The canonical SMILES for butane;N-(3-methylheptyl)formamide;phosphoric acid is CCCC.CCCCC(C)CCNC=O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of butane;N-(3-methylheptyl)formamide;phosphoric acid?
The InChIKey is DKNDONZYDVDPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO.C4H10.3H3O4P/c1-3-4-5-9(2)6-7-10-8-11;1-3-4-2;3*1-5(2,3)4/h8-9H,3-7H2,1-2H3,(H,10,11);3-4H2,1-2H3;3*(H3,1,2,3,4).
What are the key properties of butane;N-(3-methylheptyl)formamide;phosphoric acid?
butane;N-(3-methylheptyl)formamide;phosphoric acid has a molecular weight of 509.36 g/mol, XLogP of 0.97, 8 rotatable bonds, 10 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N-(3-methylheptyl)formamide;phosphoric acid is sourced from PubChem (CID 175488083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).