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

C21H36IN — CID 126639812

IUPAC(3Z)-3-[(Z,4R)-4-(4,4-dimethylcyclohexyl)-3-iodopent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine
SMILESC=C(N)C(=C(/C)CCC)/C(C)=C(\I)[C@H](C)C1CCC(C)(C)CC1
InChIInChI=1S/C21H36IN/c1-8-9-14(2)19(17(5)23)16(4)20(22)15(3)18-10-12-21(6,7)13-11-18/h15,18H,5,8-13,23H2,1-4,6-7H3/b19-14-,20-16-/t15-/m1/s1
InChIKeyOBJKROULBNMQTP-YPNAALLNSA-N
MW429.43 g/mol
LogP7.14
Rot. Bonds6

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

(3Z)-3-[(Z,4R)-4-(4,4-dimethylcyclohexyl)-3-iodopent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine (PubChem CID 126639812) has the molecular formula C21H36IN and a molecular weight of 429.43 g/mol. Its IUPAC name is (3Z)-3-[(Z,4R)-4-(4,4-dimethylcyclohexyl)-3-iodopent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3Z)-3-[(Z,4R)-4-(4,4-dimethylcyclohexyl)-3-iodopent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine
PubChem CID126639812
Molecular FormulaC21H36IN
Molecular Weight429.43 g/mol
Exact Mass429.19
IUPAC Name(3Z)-3-[(Z,4R)-4-(4,4-dimethylcyclohexyl)-3-iodopent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine
SMILESC=C(N)C(=C(/C)CCC)/C(C)=C(\I)[C@H](C)C1CCC(C)(C)CC1
InChIInChI=1S/C21H36IN/c1-8-9-14(2)19(17(5)23)16(4)20(22)15(3)18-10-12-21(6,7)13-11-18/h15,18H,5,8-13,23H2,1-4,6-7H3/b19-14-,20-16-/t15-/m1/s1
InChIKeyOBJKROULBNMQTP-YPNAALLNSA-N
XLogP7.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.43
LogP ≤ 57.14
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,4R)-4-(4,4-dimethylcyclohexyl)-3-iodopent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine?
The IUPAC name of (3Z)-3-[(Z,4R)-4-(4,4-dimethylcyclohexyl)-3-iodopent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine (CID 126639812) is (3Z)-3-[(Z,4R)-4-(4,4-dimethylcyclohexyl)-3-iodopent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine.
What is the SMILES notation for (3Z)-3-[(Z,4R)-4-(4,4-dimethylcyclohexyl)-3-iodopent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine?
The canonical SMILES for (3Z)-3-[(Z,4R)-4-(4,4-dimethylcyclohexyl)-3-iodopent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine is C=C(N)C(=C(/C)CCC)/C(C)=C(\I)[C@H](C)C1CCC(C)(C)CC1.
What is the InChIKey of (3Z)-3-[(Z,4R)-4-(4,4-dimethylcyclohexyl)-3-iodopent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine?
The InChIKey is OBJKROULBNMQTP-YPNAALLNSA-N. The full InChI is InChI=1S/C21H36IN/c1-8-9-14(2)19(17(5)23)16(4)20(22)15(3)18-10-12-21(6,7)13-11-18/h15,18H,5,8-13,23H2,1-4,6-7H3/b19-14-,20-16-/t15-/m1/s1.
What are the key properties of (3Z)-3-[(Z,4R)-4-(4,4-dimethylcyclohexyl)-3-iodopent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine?
(3Z)-3-[(Z,4R)-4-(4,4-dimethylcyclohexyl)-3-iodopent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine has a molecular weight of 429.43 g/mol, XLogP of 7.14, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(Z,4R)-4-(4,4-dimethylcyclohexyl)-3-iodopent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine is sourced from PubChem (CID 126639812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).