3-(cyclobutylmethyl)-2,4-diethyl-4-propan-2-yl-1,2,3,7-tetrahydro-1,4-diazepin-4-ium

C17H33N2+ — CID 123409113

IUPAC3-(cyclobutylmethyl)-2,4-diethyl-4-propan-2-yl-1,2,3,7-tetrahydro-1,4-diazepin-4-ium
SMILESCCC1NCC=C[N+](CC)(C(C)C)C1CC1CCC1
InChIInChI=1S/C17H33N2/c1-5-16-17(13-15-9-7-10-15)19(6-2,14(3)4)12-8-11-18-16/h8,12,14-18H,5-7,9-11,13H2,1-4H3/q+1
InChIKeyWBSRWHDPWFBFRO-UHFFFAOYSA-N
MW265.46 g/mol
LogP3.69
Rot. Bonds5

About 3-(cyclobutylmethyl)-2,4-diethyl-4-propan-2-yl-1,2,3,7-tetrahydro-1,4-diazepin-4-ium

3-(cyclobutylmethyl)-2,4-diethyl-4-propan-2-yl-1,2,3,7-tetrahydro-1,4-diazepin-4-ium (PubChem CID 123409113) has the molecular formula C17H33N2+ and a molecular weight of 265.46 g/mol. Its IUPAC name is 3-(cyclobutylmethyl)-2,4-diethyl-4-propan-2-yl-1,2,3,7-tetrahydro-1,4-diazepin-4-ium.

Molecular Properties

Compound Name3-(cyclobutylmethyl)-2,4-diethyl-4-propan-2-yl-1,2,3,7-tetrahydro-1,4-diazepin-4-ium
PubChem CID123409113
Molecular FormulaC17H33N2+
Molecular Weight265.46 g/mol
Exact Mass265.26
IUPAC Name3-(cyclobutylmethyl)-2,4-diethyl-4-propan-2-yl-1,2,3,7-tetrahydro-1,4-diazepin-4-ium
SMILESCCC1NCC=C[N+](CC)(C(C)C)C1CC1CCC1
InChIInChI=1S/C17H33N2/c1-5-16-17(13-15-9-7-10-15)19(6-2,14(3)4)12-8-11-18-16/h8,12,14-18H,5-7,9-11,13H2,1-4H3/q+1
InChIKeyWBSRWHDPWFBFRO-UHFFFAOYSA-N
XLogP3.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethyl)-2,4-diethyl-4-propan-2-yl-1,2,3,7-tetrahydro-1,4-diazepin-4-ium?
The IUPAC name of 3-(cyclobutylmethyl)-2,4-diethyl-4-propan-2-yl-1,2,3,7-tetrahydro-1,4-diazepin-4-ium (CID 123409113) is 3-(cyclobutylmethyl)-2,4-diethyl-4-propan-2-yl-1,2,3,7-tetrahydro-1,4-diazepin-4-ium.
What is the SMILES notation for 3-(cyclobutylmethyl)-2,4-diethyl-4-propan-2-yl-1,2,3,7-tetrahydro-1,4-diazepin-4-ium?
The canonical SMILES for 3-(cyclobutylmethyl)-2,4-diethyl-4-propan-2-yl-1,2,3,7-tetrahydro-1,4-diazepin-4-ium is CCC1NCC=C[N+](CC)(C(C)C)C1CC1CCC1.
What is the InChIKey of 3-(cyclobutylmethyl)-2,4-diethyl-4-propan-2-yl-1,2,3,7-tetrahydro-1,4-diazepin-4-ium?
The InChIKey is WBSRWHDPWFBFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N2/c1-5-16-17(13-15-9-7-10-15)19(6-2,14(3)4)12-8-11-18-16/h8,12,14-18H,5-7,9-11,13H2,1-4H3/q+1.
What are the key properties of 3-(cyclobutylmethyl)-2,4-diethyl-4-propan-2-yl-1,2,3,7-tetrahydro-1,4-diazepin-4-ium?
3-(cyclobutylmethyl)-2,4-diethyl-4-propan-2-yl-1,2,3,7-tetrahydro-1,4-diazepin-4-ium has a molecular weight of 265.46 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethyl)-2,4-diethyl-4-propan-2-yl-1,2,3,7-tetrahydro-1,4-diazepin-4-ium is sourced from PubChem (CID 123409113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).