3-(cyclohepta-1,3,5,6-tetraen-1-ylmethyl)-N,N,9-trimethylspiro[5.5]undecan-3-amine

C22H33N — CID 91299549

IUPAC3-(cyclohepta-1,3,5,6-tetraen-1-ylmethyl)-N,N,9-trimethylspiro[5.5]undecan-3-amine
SMILESCC1CCC2(CC1)CCC(CC1=CC=CC=C=C1)(N(C)C)CC2
InChIInChI=1S/C22H33N/c1-19-10-12-21(13-11-19)14-16-22(17-15-21,23(2)3)18-20-8-6-4-5-7-9-20/h4-6,8-9,19H,10-18H2,1-3H3
InChIKeyZAWSPENEYUTOBF-UHFFFAOYSA-N
MW311.51 g/mol
LogP5.65
Rot. Bonds3

About 3-(cyclohepta-1,3,5,6-tetraen-1-ylmethyl)-N,N,9-trimethylspiro[5.5]undecan-3-amine

3-(cyclohepta-1,3,5,6-tetraen-1-ylmethyl)-N,N,9-trimethylspiro[5.5]undecan-3-amine (PubChem CID 91299549) has the molecular formula C22H33N and a molecular weight of 311.51 g/mol. Its IUPAC name is 3-(cyclohepta-1,3,5,6-tetraen-1-ylmethyl)-N,N,9-trimethylspiro[5.5]undecan-3-amine.

Molecular Properties

Compound Name3-(cyclohepta-1,3,5,6-tetraen-1-ylmethyl)-N,N,9-trimethylspiro[5.5]undecan-3-amine
PubChem CID91299549
Molecular FormulaC22H33N
Molecular Weight311.51 g/mol
Exact Mass311.26
IUPAC Name3-(cyclohepta-1,3,5,6-tetraen-1-ylmethyl)-N,N,9-trimethylspiro[5.5]undecan-3-amine
SMILESCC1CCC2(CC1)CCC(CC1=CC=CC=C=C1)(N(C)C)CC2
InChIInChI=1S/C22H33N/c1-19-10-12-21(13-11-19)14-16-22(17-15-21,23(2)3)18-20-8-6-4-5-7-9-20/h4-6,8-9,19H,10-18H2,1-3H3
InChIKeyZAWSPENEYUTOBF-UHFFFAOYSA-N
XLogP5.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohepta-1,3,5,6-tetraen-1-ylmethyl)-N,N,9-trimethylspiro[5.5]undecan-3-amine?
The IUPAC name of 3-(cyclohepta-1,3,5,6-tetraen-1-ylmethyl)-N,N,9-trimethylspiro[5.5]undecan-3-amine (CID 91299549) is 3-(cyclohepta-1,3,5,6-tetraen-1-ylmethyl)-N,N,9-trimethylspiro[5.5]undecan-3-amine.
What is the SMILES notation for 3-(cyclohepta-1,3,5,6-tetraen-1-ylmethyl)-N,N,9-trimethylspiro[5.5]undecan-3-amine?
The canonical SMILES for 3-(cyclohepta-1,3,5,6-tetraen-1-ylmethyl)-N,N,9-trimethylspiro[5.5]undecan-3-amine is CC1CCC2(CC1)CCC(CC1=CC=CC=C=C1)(N(C)C)CC2.
What is the InChIKey of 3-(cyclohepta-1,3,5,6-tetraen-1-ylmethyl)-N,N,9-trimethylspiro[5.5]undecan-3-amine?
The InChIKey is ZAWSPENEYUTOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N/c1-19-10-12-21(13-11-19)14-16-22(17-15-21,23(2)3)18-20-8-6-4-5-7-9-20/h4-6,8-9,19H,10-18H2,1-3H3.
What are the key properties of 3-(cyclohepta-1,3,5,6-tetraen-1-ylmethyl)-N,N,9-trimethylspiro[5.5]undecan-3-amine?
3-(cyclohepta-1,3,5,6-tetraen-1-ylmethyl)-N,N,9-trimethylspiro[5.5]undecan-3-amine has a molecular weight of 311.51 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohepta-1,3,5,6-tetraen-1-ylmethyl)-N,N,9-trimethylspiro[5.5]undecan-3-amine is sourced from PubChem (CID 91299549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).