(3Z,6Z)-5,7,8,8,9,11-hexamethyl-N-[(Z)-prop-1-enyl]dodeca-1,3,6-trien-2-amine

C21H37N — CID 130444335

IUPAC(3Z,6Z)-5,7,8,8,9,11-hexamethyl-N-[(Z)-prop-1-enyl]dodeca-1,3,6-trien-2-amine
SMILESC=C(/C=C\C(C)/C=C(/C)C(C)(C)C(C)CC(C)C)N/C=C\C
InChIInChI=1S/C21H37N/c1-10-13-22-20(7)12-11-17(4)15-19(6)21(8,9)18(5)14-16(2)3/h10-13,15-18,22H,7,14H2,1-6,8-9H3/b12-11-,13-10-,19-15-
InChIKeyUMFBCQPEZFLPOO-OWBVJUBNSA-N
MW303.53 g/mol
LogP6.47
Rot. Bonds9

About (3Z,6Z)-5,7,8,8,9,11-hexamethyl-N-[(Z)-prop-1-enyl]dodeca-1,3,6-trien-2-amine

(3Z,6Z)-5,7,8,8,9,11-hexamethyl-N-[(Z)-prop-1-enyl]dodeca-1,3,6-trien-2-amine (PubChem CID 130444335) has the molecular formula C21H37N and a molecular weight of 303.53 g/mol. Its IUPAC name is (3Z,6Z)-5,7,8,8,9,11-hexamethyl-N-[(Z)-prop-1-enyl]dodeca-1,3,6-trien-2-amine.

Molecular Properties

Compound Name(3Z,6Z)-5,7,8,8,9,11-hexamethyl-N-[(Z)-prop-1-enyl]dodeca-1,3,6-trien-2-amine
PubChem CID130444335
Molecular FormulaC21H37N
Molecular Weight303.53 g/mol
Exact Mass303.29
IUPAC Name(3Z,6Z)-5,7,8,8,9,11-hexamethyl-N-[(Z)-prop-1-enyl]dodeca-1,3,6-trien-2-amine
SMILESC=C(/C=C\C(C)/C=C(/C)C(C)(C)C(C)CC(C)C)N/C=C\C
InChIInChI=1S/C21H37N/c1-10-13-22-20(7)12-11-17(4)15-19(6)21(8,9)18(5)14-16(2)3/h10-13,15-18,22H,7,14H2,1-6,8-9H3/b12-11-,13-10-,19-15-
InChIKeyUMFBCQPEZFLPOO-OWBVJUBNSA-N
XLogP6.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.53
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-5,7,8,8,9,11-hexamethyl-N-[(Z)-prop-1-enyl]dodeca-1,3,6-trien-2-amine?
The IUPAC name of (3Z,6Z)-5,7,8,8,9,11-hexamethyl-N-[(Z)-prop-1-enyl]dodeca-1,3,6-trien-2-amine (CID 130444335) is (3Z,6Z)-5,7,8,8,9,11-hexamethyl-N-[(Z)-prop-1-enyl]dodeca-1,3,6-trien-2-amine.
What is the SMILES notation for (3Z,6Z)-5,7,8,8,9,11-hexamethyl-N-[(Z)-prop-1-enyl]dodeca-1,3,6-trien-2-amine?
The canonical SMILES for (3Z,6Z)-5,7,8,8,9,11-hexamethyl-N-[(Z)-prop-1-enyl]dodeca-1,3,6-trien-2-amine is C=C(/C=C\C(C)/C=C(/C)C(C)(C)C(C)CC(C)C)N/C=C\C.
What is the InChIKey of (3Z,6Z)-5,7,8,8,9,11-hexamethyl-N-[(Z)-prop-1-enyl]dodeca-1,3,6-trien-2-amine?
The InChIKey is UMFBCQPEZFLPOO-OWBVJUBNSA-N. The full InChI is InChI=1S/C21H37N/c1-10-13-22-20(7)12-11-17(4)15-19(6)21(8,9)18(5)14-16(2)3/h10-13,15-18,22H,7,14H2,1-6,8-9H3/b12-11-,13-10-,19-15-.
What are the key properties of (3Z,6Z)-5,7,8,8,9,11-hexamethyl-N-[(Z)-prop-1-enyl]dodeca-1,3,6-trien-2-amine?
(3Z,6Z)-5,7,8,8,9,11-hexamethyl-N-[(Z)-prop-1-enyl]dodeca-1,3,6-trien-2-amine has a molecular weight of 303.53 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-5,7,8,8,9,11-hexamethyl-N-[(Z)-prop-1-enyl]dodeca-1,3,6-trien-2-amine is sourced from PubChem (CID 130444335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).