(3S)-3,5,7-trimethyl-1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3H-azepin-2-one

C17H29N2O+ — CID 95565823

IUPAC(3S)-3,5,7-trimethyl-1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3H-azepin-2-one
SMILESCC1=C[C@H](C)C(=O)N(CC[N+]2(C)CCCCC2)C(C)=C1
InChIInChI=1S/C17H29N2O/c1-14-12-15(2)17(20)18(16(3)13-14)8-11-19(4)9-6-5-7-10-19/h12-13,15H,5-11H2,1-4H3/q+1/t15-/m0/s1
InChIKeyRCGHBQFTZJLBAY-HNNXBMFYSA-N
MW277.43 g/mol
LogP2.95
Rot. Bonds3

About (3S)-3,5,7-trimethyl-1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3H-azepin-2-one

(3S)-3,5,7-trimethyl-1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3H-azepin-2-one (PubChem CID 95565823) has the molecular formula C17H29N2O+ and a molecular weight of 277.43 g/mol. Its IUPAC name is (3S)-3,5,7-trimethyl-1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3H-azepin-2-one.

Molecular Properties

Compound Name(3S)-3,5,7-trimethyl-1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3H-azepin-2-one
PubChem CID95565823
Molecular FormulaC17H29N2O+
Molecular Weight277.43 g/mol
Exact Mass277.23
IUPAC Name(3S)-3,5,7-trimethyl-1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3H-azepin-2-one
SMILESCC1=C[C@H](C)C(=O)N(CC[N+]2(C)CCCCC2)C(C)=C1
InChIInChI=1S/C17H29N2O/c1-14-12-15(2)17(20)18(16(3)13-14)8-11-19(4)9-6-5-7-10-19/h12-13,15H,5-11H2,1-4H3/q+1/t15-/m0/s1
InChIKeyRCGHBQFTZJLBAY-HNNXBMFYSA-N
XLogP2.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
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 (3S)-3,5,7-trimethyl-1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3H-azepin-2-one?
The IUPAC name of (3S)-3,5,7-trimethyl-1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3H-azepin-2-one (CID 95565823) is (3S)-3,5,7-trimethyl-1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3H-azepin-2-one.
What is the SMILES notation for (3S)-3,5,7-trimethyl-1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3H-azepin-2-one?
The canonical SMILES for (3S)-3,5,7-trimethyl-1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3H-azepin-2-one is CC1=C[C@H](C)C(=O)N(CC[N+]2(C)CCCCC2)C(C)=C1.
What is the InChIKey of (3S)-3,5,7-trimethyl-1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3H-azepin-2-one?
The InChIKey is RCGHBQFTZJLBAY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H29N2O/c1-14-12-15(2)17(20)18(16(3)13-14)8-11-19(4)9-6-5-7-10-19/h12-13,15H,5-11H2,1-4H3/q+1/t15-/m0/s1.
What are the key properties of (3S)-3,5,7-trimethyl-1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3H-azepin-2-one?
(3S)-3,5,7-trimethyl-1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3H-azepin-2-one has a molecular weight of 277.43 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5,7-trimethyl-1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3H-azepin-2-one is sourced from PubChem (CID 95565823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).