1-tetradecylpyrimido[1,2-a]azepin-1-ium

C23H37N2+ — CID 66808115

IUPAC1-tetradecylpyrimido[1,2-a]azepin-1-ium
SMILESCCCCCCCCCCCCCC[N+]1=CC=CN2C=CC=CC=C21
InChIInChI=1S/C23H37N2/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-24-21-17-22-25-20-16-13-14-18-23(24)25/h13-14,16-18,20-22H,2-12,15,19H2,1H3/q+1
InChIKeyHZIABQDHUZMHBA-UHFFFAOYSA-N
MW341.56 g/mol
LogP6.53
Rot. Bonds13

About 1-tetradecylpyrimido[1,2-a]azepin-1-ium

1-tetradecylpyrimido[1,2-a]azepin-1-ium (PubChem CID 66808115) has the molecular formula C23H37N2+ and a molecular weight of 341.56 g/mol. Its IUPAC name is 1-tetradecylpyrimido[1,2-a]azepin-1-ium.

Molecular Properties

Compound Name1-tetradecylpyrimido[1,2-a]azepin-1-ium
PubChem CID66808115
Molecular FormulaC23H37N2+
Molecular Weight341.56 g/mol
Exact Mass341.30
IUPAC Name1-tetradecylpyrimido[1,2-a]azepin-1-ium
SMILESCCCCCCCCCCCCCC[N+]1=CC=CN2C=CC=CC=C21
InChIInChI=1S/C23H37N2/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-24-21-17-22-25-20-16-13-14-18-23(24)25/h13-14,16-18,20-22H,2-12,15,19H2,1H3/q+1
InChIKeyHZIABQDHUZMHBA-UHFFFAOYSA-N
XLogP6.53
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.56
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tetradecylpyrimido[1,2-a]azepin-1-ium?
The IUPAC name of 1-tetradecylpyrimido[1,2-a]azepin-1-ium (CID 66808115) is 1-tetradecylpyrimido[1,2-a]azepin-1-ium.
What is the SMILES notation for 1-tetradecylpyrimido[1,2-a]azepin-1-ium?
The canonical SMILES for 1-tetradecylpyrimido[1,2-a]azepin-1-ium is CCCCCCCCCCCCCC[N+]1=CC=CN2C=CC=CC=C21.
What is the InChIKey of 1-tetradecylpyrimido[1,2-a]azepin-1-ium?
The InChIKey is HZIABQDHUZMHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N2/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-24-21-17-22-25-20-16-13-14-18-23(24)25/h13-14,16-18,20-22H,2-12,15,19H2,1H3/q+1.
What are the key properties of 1-tetradecylpyrimido[1,2-a]azepin-1-ium?
1-tetradecylpyrimido[1,2-a]azepin-1-ium has a molecular weight of 341.56 g/mol, XLogP of 6.53, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tetradecylpyrimido[1,2-a]azepin-1-ium is sourced from PubChem (CID 66808115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).