(E)-13-iodo-4-methanimidoyl-2,5,5,7,7,12-hexamethyltridec-9-en-2-amine

C20H39IN2 — CID 89050545

IUPAC(E)-13-iodo-4-methanimidoyl-2,5,5,7,7,12-hexamethyltridec-9-en-2-amine
SMILES[H]/N=C/C(CC(C)(C)N)C(C)(C)CC(C)(C)C/C=C/CC(C)CI
InChIInChI=1S/C20H39IN2/c1-16(13-21)10-8-9-11-18(2,3)15-19(4,5)17(14-22)12-20(6,7)23/h8-9,14,16-17,22H,10-13,15,23H2,1-7H3/b9-8+,22-14+
InChIKeyVMSAPPDQFSFFEZ-LXCYGRFXSA-N
MW434.45 g/mol
LogP6.23
Rot. Bonds11

About (E)-13-iodo-4-methanimidoyl-2,5,5,7,7,12-hexamethyltridec-9-en-2-amine

(E)-13-iodo-4-methanimidoyl-2,5,5,7,7,12-hexamethyltridec-9-en-2-amine (PubChem CID 89050545) has the molecular formula C20H39IN2 and a molecular weight of 434.45 g/mol. Its IUPAC name is (E)-13-iodo-4-methanimidoyl-2,5,5,7,7,12-hexamethyltridec-9-en-2-amine.

Molecular Properties

Compound Name(E)-13-iodo-4-methanimidoyl-2,5,5,7,7,12-hexamethyltridec-9-en-2-amine
PubChem CID89050545
Molecular FormulaC20H39IN2
Molecular Weight434.45 g/mol
Exact Mass434.22
IUPAC Name(E)-13-iodo-4-methanimidoyl-2,5,5,7,7,12-hexamethyltridec-9-en-2-amine
SMILES[H]/N=C/C(CC(C)(C)N)C(C)(C)CC(C)(C)C/C=C/CC(C)CI
InChIInChI=1S/C20H39IN2/c1-16(13-21)10-8-9-11-18(2,3)15-19(4,5)17(14-22)12-20(6,7)23/h8-9,14,16-17,22H,10-13,15,23H2,1-7H3/b9-8+,22-14+
InChIKeyVMSAPPDQFSFFEZ-LXCYGRFXSA-N
XLogP6.23
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-13-iodo-4-methanimidoyl-2,5,5,7,7,12-hexamethyltridec-9-en-2-amine?
The IUPAC name of (E)-13-iodo-4-methanimidoyl-2,5,5,7,7,12-hexamethyltridec-9-en-2-amine (CID 89050545) is (E)-13-iodo-4-methanimidoyl-2,5,5,7,7,12-hexamethyltridec-9-en-2-amine.
What is the SMILES notation for (E)-13-iodo-4-methanimidoyl-2,5,5,7,7,12-hexamethyltridec-9-en-2-amine?
The canonical SMILES for (E)-13-iodo-4-methanimidoyl-2,5,5,7,7,12-hexamethyltridec-9-en-2-amine is [H]/N=C/C(CC(C)(C)N)C(C)(C)CC(C)(C)C/C=C/CC(C)CI.
What is the InChIKey of (E)-13-iodo-4-methanimidoyl-2,5,5,7,7,12-hexamethyltridec-9-en-2-amine?
The InChIKey is VMSAPPDQFSFFEZ-LXCYGRFXSA-N. The full InChI is InChI=1S/C20H39IN2/c1-16(13-21)10-8-9-11-18(2,3)15-19(4,5)17(14-22)12-20(6,7)23/h8-9,14,16-17,22H,10-13,15,23H2,1-7H3/b9-8+,22-14+.
What are the key properties of (E)-13-iodo-4-methanimidoyl-2,5,5,7,7,12-hexamethyltridec-9-en-2-amine?
(E)-13-iodo-4-methanimidoyl-2,5,5,7,7,12-hexamethyltridec-9-en-2-amine has a molecular weight of 434.45 g/mol, XLogP of 6.23, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-13-iodo-4-methanimidoyl-2,5,5,7,7,12-hexamethyltridec-9-en-2-amine is sourced from PubChem (CID 89050545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).