4-ethyl-1,7-dimethyl-5,6-dihydro-1,4-diazepin-1-ium

C9H17N2+ — CID 123307482

IUPAC4-ethyl-1,7-dimethyl-5,6-dihydro-1,4-diazepin-1-ium
SMILESCCN1C=C[N+](C)=C(C)CC1
InChIInChI=1S/C9H17N2/c1-4-11-6-5-9(2)10(3)7-8-11/h7-8H,4-6H2,1-3H3/q+1
InChIKeyRDCOJVUONVPGHU-UHFFFAOYSA-N
MW153.25 g/mol
LogP1.29
Rot. Bonds1

About 4-ethyl-1,7-dimethyl-5,6-dihydro-1,4-diazepin-1-ium

4-ethyl-1,7-dimethyl-5,6-dihydro-1,4-diazepin-1-ium (PubChem CID 123307482) has the molecular formula C9H17N2+ and a molecular weight of 153.25 g/mol. Its IUPAC name is 4-ethyl-1,7-dimethyl-5,6-dihydro-1,4-diazepin-1-ium.

Molecular Properties

Compound Name4-ethyl-1,7-dimethyl-5,6-dihydro-1,4-diazepin-1-ium
PubChem CID123307482
Molecular FormulaC9H17N2+
Molecular Weight153.25 g/mol
Exact Mass153.14
IUPAC Name4-ethyl-1,7-dimethyl-5,6-dihydro-1,4-diazepin-1-ium
SMILESCCN1C=C[N+](C)=C(C)CC1
InChIInChI=1S/C9H17N2/c1-4-11-6-5-9(2)10(3)7-8-11/h7-8H,4-6H2,1-3H3/q+1
InChIKeyRDCOJVUONVPGHU-UHFFFAOYSA-N
XLogP1.29
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 91163840
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CID 123968282
3-ethyl-1-propyl-2H-pyrazine
CID 141110669
N-butyl-N-methyl-3-[(Z)-prop-1-enyl]iminobutan-1-amine
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1,3-dimethyl-2H-pyrazine;ethane
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CID 145520112
N-ethenyl-N-methyl-2-methyliminobutan-1-amine
CID 145520134
1,3-diethyl-2H-pyrazine
CID 150747593
3-ethyl-1,2-dimethyl-2H-pyrazine
CID 154505281
5-Propyl-2,5-diazabicyclo[4.1.0]hepta-1,3-diene
CID 163664552
7-Methyl-4-propan-2-yl-5,6-dihydro-1,4-diazepine
CID 170363509
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CID 142257783

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,7-dimethyl-5,6-dihydro-1,4-diazepin-1-ium?
The IUPAC name of 4-ethyl-1,7-dimethyl-5,6-dihydro-1,4-diazepin-1-ium (CID 123307482) is 4-ethyl-1,7-dimethyl-5,6-dihydro-1,4-diazepin-1-ium.
What is the SMILES notation for 4-ethyl-1,7-dimethyl-5,6-dihydro-1,4-diazepin-1-ium?
The canonical SMILES for 4-ethyl-1,7-dimethyl-5,6-dihydro-1,4-diazepin-1-ium is CCN1C=C[N+](C)=C(C)CC1.
What is the InChIKey of 4-ethyl-1,7-dimethyl-5,6-dihydro-1,4-diazepin-1-ium?
The InChIKey is RDCOJVUONVPGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2/c1-4-11-6-5-9(2)10(3)7-8-11/h7-8H,4-6H2,1-3H3/q+1.
What are the key properties of 4-ethyl-1,7-dimethyl-5,6-dihydro-1,4-diazepin-1-ium?
4-ethyl-1,7-dimethyl-5,6-dihydro-1,4-diazepin-1-ium has a molecular weight of 153.25 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,7-dimethyl-5,6-dihydro-1,4-diazepin-1-ium is sourced from PubChem (CID 123307482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).