(E)-N,N-dimethyl-9-methylidene-4-propan-2-ylhexadec-10-en-5-amine

C22H43N — CID 167038729

IUPAC(E)-N,N-dimethyl-9-methylidene-4-propan-2-ylhexadec-10-en-5-amine
SMILESC=C(/C=C/CCCCC)CCCC(C(CCC)C(C)C)N(C)C
InChIInChI=1S/C22H43N/c1-8-10-11-12-13-16-20(5)17-14-18-22(23(6)7)21(15-9-2)19(3)4/h13,16,19,21-22H,5,8-12,14-15,17-18H2,1-4,6-7H3/b16-13+
InChIKeyPCOCIBCSRUJVHF-DTQAZKPQSA-N
MW321.59 g/mol
LogP6.85
Rot. Bonds14

About (E)-N,N-dimethyl-9-methylidene-4-propan-2-ylhexadec-10-en-5-amine

(E)-N,N-dimethyl-9-methylidene-4-propan-2-ylhexadec-10-en-5-amine (PubChem CID 167038729) has the molecular formula C22H43N and a molecular weight of 321.59 g/mol. Its IUPAC name is (E)-N,N-dimethyl-9-methylidene-4-propan-2-ylhexadec-10-en-5-amine.

Molecular Properties

Compound Name(E)-N,N-dimethyl-9-methylidene-4-propan-2-ylhexadec-10-en-5-amine
PubChem CID167038729
Molecular FormulaC22H43N
Molecular Weight321.59 g/mol
Exact Mass321.34
IUPAC Name(E)-N,N-dimethyl-9-methylidene-4-propan-2-ylhexadec-10-en-5-amine
SMILESC=C(/C=C/CCCCC)CCCC(C(CCC)C(C)C)N(C)C
InChIInChI=1S/C22H43N/c1-8-10-11-12-13-16-20(5)17-14-18-22(23(6)7)21(15-9-2)19(3)4/h13,16,19,21-22H,5,8-12,14-15,17-18H2,1-4,6-7H3/b16-13+
InChIKeyPCOCIBCSRUJVHF-DTQAZKPQSA-N
XLogP6.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.59
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-9-methylidene-4-propan-2-ylhexadec-10-en-5-amine?
The IUPAC name of (E)-N,N-dimethyl-9-methylidene-4-propan-2-ylhexadec-10-en-5-amine (CID 167038729) is (E)-N,N-dimethyl-9-methylidene-4-propan-2-ylhexadec-10-en-5-amine.
What is the SMILES notation for (E)-N,N-dimethyl-9-methylidene-4-propan-2-ylhexadec-10-en-5-amine?
The canonical SMILES for (E)-N,N-dimethyl-9-methylidene-4-propan-2-ylhexadec-10-en-5-amine is C=C(/C=C/CCCCC)CCCC(C(CCC)C(C)C)N(C)C.
What is the InChIKey of (E)-N,N-dimethyl-9-methylidene-4-propan-2-ylhexadec-10-en-5-amine?
The InChIKey is PCOCIBCSRUJVHF-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H43N/c1-8-10-11-12-13-16-20(5)17-14-18-22(23(6)7)21(15-9-2)19(3)4/h13,16,19,21-22H,5,8-12,14-15,17-18H2,1-4,6-7H3/b16-13+.
What are the key properties of (E)-N,N-dimethyl-9-methylidene-4-propan-2-ylhexadec-10-en-5-amine?
(E)-N,N-dimethyl-9-methylidene-4-propan-2-ylhexadec-10-en-5-amine has a molecular weight of 321.59 g/mol, XLogP of 6.85, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dimethyl-9-methylidene-4-propan-2-ylhexadec-10-en-5-amine is sourced from PubChem (CID 167038729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).