(3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine

C20H34IN — CID 126639809

IUPAC(3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine
SMILESC=C(N)C(=C(/C)CCC)/C(C)=C(\I)CC1CCC(C)(C)CC1
InChIInChI=1S/C20H34IN/c1-7-8-14(2)19(16(4)22)15(3)18(21)13-17-9-11-20(5,6)12-10-17/h17H,4,7-13,22H2,1-3,5-6H3/b18-15-,19-14-
InChIKeyAXVTWSYMIQOPHR-ZNPQHTLHSA-N
MW415.40 g/mol
LogP6.89
Rot. Bonds6

About (3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine

(3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine (PubChem CID 126639809) has the molecular formula C20H34IN and a molecular weight of 415.40 g/mol. Its IUPAC name is (3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine
PubChem CID126639809
Molecular FormulaC20H34IN
Molecular Weight415.40 g/mol
Exact Mass415.17
IUPAC Name(3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine
SMILESC=C(N)C(=C(/C)CCC)/C(C)=C(\I)CC1CCC(C)(C)CC1
InChIInChI=1S/C20H34IN/c1-7-8-14(2)19(16(4)22)15(3)18(21)13-17-9-11-20(5,6)12-10-17/h17H,4,7-13,22H2,1-3,5-6H3/b18-15-,19-14-
InChIKeyAXVTWSYMIQOPHR-ZNPQHTLHSA-N
XLogP6.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.40
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine?
The IUPAC name of (3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine (CID 126639809) is (3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine.
What is the SMILES notation for (3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine?
The canonical SMILES for (3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine is C=C(N)C(=C(/C)CCC)/C(C)=C(\I)CC1CCC(C)(C)CC1.
What is the InChIKey of (3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine?
The InChIKey is AXVTWSYMIQOPHR-ZNPQHTLHSA-N. The full InChI is InChI=1S/C20H34IN/c1-7-8-14(2)19(16(4)22)15(3)18(21)13-17-9-11-20(5,6)12-10-17/h17H,4,7-13,22H2,1-3,5-6H3/b18-15-,19-14-.
What are the key properties of (3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine?
(3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine has a molecular weight of 415.40 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine is sourced from PubChem (CID 126639809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).