(2S,4Z,6Z)-6-(5-methylcyclooctyl)-4-[(E)-3-methyl-4-methyliminobut-2-en-2-yl]octa-4,6-dien-2-amine

C23H40N2 — CID 176704078

IUPAC(2S,4Z,6Z)-6-(5-methylcyclooctyl)-4-[(E)-3-methyl-4-methyliminobut-2-en-2-yl]octa-4,6-dien-2-amine
SMILESC/C=C(\C=C(C[C@H](C)N)/C(C)=C(C)/C=N/C)C1CCCC(C)CCC1
InChIInChI=1S/C23H40N2/c1-7-21(22-12-8-10-17(2)11-9-13-22)15-23(14-19(4)24)20(5)18(3)16-25-6/h7,15-17,19,22H,8-14,24H2,1-6H3/b20-18+,21-7+,23-15-,25-16+/t17?,19-,22?/m0/s1
InChIKeyTVFGZYZKZBWPLL-ZCJDDGPCSA-N
MW344.59 g/mol
LogP6.24
Rot. Bonds6

About (2S,4Z,6Z)-6-(5-methylcyclooctyl)-4-[(E)-3-methyl-4-methyliminobut-2-en-2-yl]octa-4,6-dien-2-amine

(2S,4Z,6Z)-6-(5-methylcyclooctyl)-4-[(E)-3-methyl-4-methyliminobut-2-en-2-yl]octa-4,6-dien-2-amine (PubChem CID 176704078) has the molecular formula C23H40N2 and a molecular weight of 344.59 g/mol. Its IUPAC name is (2S,4Z,6Z)-6-(5-methylcyclooctyl)-4-[(E)-3-methyl-4-methyliminobut-2-en-2-yl]octa-4,6-dien-2-amine.

Molecular Properties

Compound Name(2S,4Z,6Z)-6-(5-methylcyclooctyl)-4-[(E)-3-methyl-4-methyliminobut-2-en-2-yl]octa-4,6-dien-2-amine
PubChem CID176704078
Molecular FormulaC23H40N2
Molecular Weight344.59 g/mol
Exact Mass344.32
IUPAC Name(2S,4Z,6Z)-6-(5-methylcyclooctyl)-4-[(E)-3-methyl-4-methyliminobut-2-en-2-yl]octa-4,6-dien-2-amine
SMILESC/C=C(\C=C(C[C@H](C)N)/C(C)=C(C)/C=N/C)C1CCCC(C)CCC1
InChIInChI=1S/C23H40N2/c1-7-21(22-12-8-10-17(2)11-9-13-22)15-23(14-19(4)24)20(5)18(3)16-25-6/h7,15-17,19,22H,8-14,24H2,1-6H3/b20-18+,21-7+,23-15-,25-16+/t17?,19-,22?/m0/s1
InChIKeyTVFGZYZKZBWPLL-ZCJDDGPCSA-N
XLogP6.24
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.59
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4Z,6Z)-6-(5-methylcyclooctyl)-4-[(E)-3-methyl-4-methyliminobut-2-en-2-yl]octa-4,6-dien-2-amine?
The IUPAC name of (2S,4Z,6Z)-6-(5-methylcyclooctyl)-4-[(E)-3-methyl-4-methyliminobut-2-en-2-yl]octa-4,6-dien-2-amine (CID 176704078) is (2S,4Z,6Z)-6-(5-methylcyclooctyl)-4-[(E)-3-methyl-4-methyliminobut-2-en-2-yl]octa-4,6-dien-2-amine.
What is the SMILES notation for (2S,4Z,6Z)-6-(5-methylcyclooctyl)-4-[(E)-3-methyl-4-methyliminobut-2-en-2-yl]octa-4,6-dien-2-amine?
The canonical SMILES for (2S,4Z,6Z)-6-(5-methylcyclooctyl)-4-[(E)-3-methyl-4-methyliminobut-2-en-2-yl]octa-4,6-dien-2-amine is C/C=C(\C=C(C[C@H](C)N)/C(C)=C(C)/C=N/C)C1CCCC(C)CCC1.
What is the InChIKey of (2S,4Z,6Z)-6-(5-methylcyclooctyl)-4-[(E)-3-methyl-4-methyliminobut-2-en-2-yl]octa-4,6-dien-2-amine?
The InChIKey is TVFGZYZKZBWPLL-ZCJDDGPCSA-N. The full InChI is InChI=1S/C23H40N2/c1-7-21(22-12-8-10-17(2)11-9-13-22)15-23(14-19(4)24)20(5)18(3)16-25-6/h7,15-17,19,22H,8-14,24H2,1-6H3/b20-18+,21-7+,23-15-,25-16+/t17?,19-,22?/m0/s1.
What are the key properties of (2S,4Z,6Z)-6-(5-methylcyclooctyl)-4-[(E)-3-methyl-4-methyliminobut-2-en-2-yl]octa-4,6-dien-2-amine?
(2S,4Z,6Z)-6-(5-methylcyclooctyl)-4-[(E)-3-methyl-4-methyliminobut-2-en-2-yl]octa-4,6-dien-2-amine has a molecular weight of 344.59 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4Z,6Z)-6-(5-methylcyclooctyl)-4-[(E)-3-methyl-4-methyliminobut-2-en-2-yl]octa-4,6-dien-2-amine is sourced from PubChem (CID 176704078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).