1-methyl-3-(2-methylpropylidene)-6-(2-prop-1-enylcyclopropyl)-2,4-dihydroazepin-1-ium

C17H26N+ — CID 123384014

IUPAC1-methyl-3-(2-methylpropylidene)-6-(2-prop-1-enylcyclopropyl)-2,4-dihydroazepin-1-ium
SMILESCC=CC1CC1C1=CCC(=CC(C)C)C[N+](C)=C1
InChIInChI=1S/C17H26N/c1-5-6-15-10-17(15)16-8-7-14(9-13(2)3)11-18(4)12-16/h5-6,8-9,12-13,15,17H,7,10-11H2,1-4H3/q+1
InChIKeySGMGVDGFYCTIDD-UHFFFAOYSA-N
MW244.40 g/mol
LogP3.82
Rot. Bonds3

About 1-methyl-3-(2-methylpropylidene)-6-(2-prop-1-enylcyclopropyl)-2,4-dihydroazepin-1-ium

1-methyl-3-(2-methylpropylidene)-6-(2-prop-1-enylcyclopropyl)-2,4-dihydroazepin-1-ium (PubChem CID 123384014) has the molecular formula C17H26N+ and a molecular weight of 244.40 g/mol. Its IUPAC name is 1-methyl-3-(2-methylpropylidene)-6-(2-prop-1-enylcyclopropyl)-2,4-dihydroazepin-1-ium.

Molecular Properties

Compound Name1-methyl-3-(2-methylpropylidene)-6-(2-prop-1-enylcyclopropyl)-2,4-dihydroazepin-1-ium
PubChem CID123384014
Molecular FormulaC17H26N+
Molecular Weight244.40 g/mol
Exact Mass244.21
IUPAC Name1-methyl-3-(2-methylpropylidene)-6-(2-prop-1-enylcyclopropyl)-2,4-dihydroazepin-1-ium
SMILESCC=CC1CC1C1=CCC(=CC(C)C)C[N+](C)=C1
InChIInChI=1S/C17H26N/c1-5-6-15-10-17(15)16-8-7-14(9-13(2)3)11-18(4)12-16/h5-6,8-9,12-13,15,17H,7,10-11H2,1-4H3/q+1
InChIKeySGMGVDGFYCTIDD-UHFFFAOYSA-N
XLogP3.82
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl-[4-(2-methylcyclopropyl)pent-3-enylidene]azanium
CID 123712231
(E)-N-butyl-2-methyl-3-[2-[(2E,4E)-6-methylideneocta-2,4,7-trien-2-yl]cyclopropyl]prop-2-en-1-imine
CID 143387337

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylpropylidene)-6-(2-prop-1-enylcyclopropyl)-2,4-dihydroazepin-1-ium?
The IUPAC name of 1-methyl-3-(2-methylpropylidene)-6-(2-prop-1-enylcyclopropyl)-2,4-dihydroazepin-1-ium (CID 123384014) is 1-methyl-3-(2-methylpropylidene)-6-(2-prop-1-enylcyclopropyl)-2,4-dihydroazepin-1-ium.
What is the SMILES notation for 1-methyl-3-(2-methylpropylidene)-6-(2-prop-1-enylcyclopropyl)-2,4-dihydroazepin-1-ium?
The canonical SMILES for 1-methyl-3-(2-methylpropylidene)-6-(2-prop-1-enylcyclopropyl)-2,4-dihydroazepin-1-ium is CC=CC1CC1C1=CCC(=CC(C)C)C[N+](C)=C1.
What is the InChIKey of 1-methyl-3-(2-methylpropylidene)-6-(2-prop-1-enylcyclopropyl)-2,4-dihydroazepin-1-ium?
The InChIKey is SGMGVDGFYCTIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N/c1-5-6-15-10-17(15)16-8-7-14(9-13(2)3)11-18(4)12-16/h5-6,8-9,12-13,15,17H,7,10-11H2,1-4H3/q+1.
What are the key properties of 1-methyl-3-(2-methylpropylidene)-6-(2-prop-1-enylcyclopropyl)-2,4-dihydroazepin-1-ium?
1-methyl-3-(2-methylpropylidene)-6-(2-prop-1-enylcyclopropyl)-2,4-dihydroazepin-1-ium has a molecular weight of 244.40 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylpropylidene)-6-(2-prop-1-enylcyclopropyl)-2,4-dihydroazepin-1-ium is sourced from PubChem (CID 123384014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).