(4-carbamoyl-2-pentylnonyl)carbamoyl-methylidyneazanium

C17H32N3O2+ — CID 20759219

IUPAC(4-carbamoyl-2-pentylnonyl)carbamoyl-methylidyneazanium
SMILESC#[N+]C(=O)NCC(CCCCC)CC(CCCCC)C(N)=O
InChIInChI=1S/C17H31N3O2/c1-4-6-8-10-14(13-20-17(22)19-3)12-15(16(18)21)11-9-7-5-2/h3,14-15H,4-13H2,1-2H3,(H2-,18,20,21,22)/p+1
InChIKeyDEZMGHUUYMRQBV-UHFFFAOYSA-O
MW310.46 g/mol
LogP3.93
Rot. Bonds13

About (4-carbamoyl-2-pentylnonyl)carbamoyl-methylidyneazanium

(4-carbamoyl-2-pentylnonyl)carbamoyl-methylidyneazanium (PubChem CID 20759219) has the molecular formula C17H32N3O2+ and a molecular weight of 310.46 g/mol. Its IUPAC name is (4-carbamoyl-2-pentylnonyl)carbamoyl-methylidyneazanium.

Molecular Properties

Compound Name(4-carbamoyl-2-pentylnonyl)carbamoyl-methylidyneazanium
PubChem CID20759219
Molecular FormulaC17H32N3O2+
Molecular Weight310.46 g/mol
Exact Mass310.25
IUPAC Name(4-carbamoyl-2-pentylnonyl)carbamoyl-methylidyneazanium
SMILESC#[N+]C(=O)NCC(CCCCC)CC(CCCCC)C(N)=O
InChIInChI=1S/C17H31N3O2/c1-4-6-8-10-14(13-20-17(22)19-3)12-15(16(18)21)11-9-7-5-2/h3,14-15H,4-13H2,1-2H3,(H2-,18,20,21,22)/p+1
InChIKeyDEZMGHUUYMRQBV-UHFFFAOYSA-O
XLogP3.93
TPSA76.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-carbamoyl-2-pentylnonyl)carbamoyl-methylidyneazanium?
The IUPAC name of (4-carbamoyl-2-pentylnonyl)carbamoyl-methylidyneazanium (CID 20759219) is (4-carbamoyl-2-pentylnonyl)carbamoyl-methylidyneazanium.
What is the SMILES notation for (4-carbamoyl-2-pentylnonyl)carbamoyl-methylidyneazanium?
The canonical SMILES for (4-carbamoyl-2-pentylnonyl)carbamoyl-methylidyneazanium is C#[N+]C(=O)NCC(CCCCC)CC(CCCCC)C(N)=O.
What is the InChIKey of (4-carbamoyl-2-pentylnonyl)carbamoyl-methylidyneazanium?
The InChIKey is DEZMGHUUYMRQBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H31N3O2/c1-4-6-8-10-14(13-20-17(22)19-3)12-15(16(18)21)11-9-7-5-2/h3,14-15H,4-13H2,1-2H3,(H2-,18,20,21,22)/p+1.
What are the key properties of (4-carbamoyl-2-pentylnonyl)carbamoyl-methylidyneazanium?
(4-carbamoyl-2-pentylnonyl)carbamoyl-methylidyneazanium has a molecular weight of 310.46 g/mol, XLogP of 3.93, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoyl-2-pentylnonyl)carbamoyl-methylidyneazanium is sourced from PubChem (CID 20759219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).