(2S,7Z)-2,4,5-trimethyl-7-propylideneazepane

C12H23N — CID 139473394

IUPAC(2S,7Z)-2,4,5-trimethyl-7-propylideneazepane
SMILESCC/C=C1/CC(C)C(C)C[C@H](C)N1
InChIInChI=1S/C12H23N/c1-5-6-12-8-10(3)9(2)7-11(4)13-12/h6,9-11,13H,5,7-8H2,1-4H3/b12-6-/t9?,10?,11-/m0/s1
InChIKeyQRQIFLSQBKYOKB-XMHFVEBPSA-N
MW181.32 g/mol
LogP3.32
Rot. Bonds1

About (2S,7Z)-2,4,5-trimethyl-7-propylideneazepane

(2S,7Z)-2,4,5-trimethyl-7-propylideneazepane (PubChem CID 139473394) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is (2S,7Z)-2,4,5-trimethyl-7-propylideneazepane.

Molecular Properties

Compound Name(2S,7Z)-2,4,5-trimethyl-7-propylideneazepane
PubChem CID139473394
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name(2S,7Z)-2,4,5-trimethyl-7-propylideneazepane
SMILESCC/C=C1/CC(C)C(C)C[C@H](C)N1
InChIInChI=1S/C12H23N/c1-5-6-12-8-10(3)9(2)7-11(4)13-12/h6,9-11,13H,5,7-8H2,1-4H3/b12-6-/t9?,10?,11-/m0/s1
InChIKeyQRQIFLSQBKYOKB-XMHFVEBPSA-N
XLogP3.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,7Z)-2,4,5-trimethyl-7-propylideneazepane?
The IUPAC name of (2S,7Z)-2,4,5-trimethyl-7-propylideneazepane (CID 139473394) is (2S,7Z)-2,4,5-trimethyl-7-propylideneazepane.
What is the SMILES notation for (2S,7Z)-2,4,5-trimethyl-7-propylideneazepane?
The canonical SMILES for (2S,7Z)-2,4,5-trimethyl-7-propylideneazepane is CC/C=C1/CC(C)C(C)C[C@H](C)N1.
What is the InChIKey of (2S,7Z)-2,4,5-trimethyl-7-propylideneazepane?
The InChIKey is QRQIFLSQBKYOKB-XMHFVEBPSA-N. The full InChI is InChI=1S/C12H23N/c1-5-6-12-8-10(3)9(2)7-11(4)13-12/h6,9-11,13H,5,7-8H2,1-4H3/b12-6-/t9?,10?,11-/m0/s1.
What are the key properties of (2S,7Z)-2,4,5-trimethyl-7-propylideneazepane?
(2S,7Z)-2,4,5-trimethyl-7-propylideneazepane has a molecular weight of 181.32 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7Z)-2,4,5-trimethyl-7-propylideneazepane is sourced from PubChem (CID 139473394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).