4,5,6,7,8,9,10,11,12,13,14-undeca(ethylidene)-15-methylheptadeca-2,15-dien-3-amine

C40H57N — CID 141175966

IUPAC4,5,6,7,8,9,10,11,12,13,14-undeca(ethylidene)-15-methylheptadeca-2,15-dien-3-amine
SMILESCC=C(C)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(N)=CC
InChIInChI=1S/C40H57N/c1-15-28(14)29(16-2)30(17-3)31(18-4)32(19-5)33(20-6)34(21-7)35(22-8)36(23-9)37(24-10)38(25-11)39(26-12)40(41)27-13/h15-27H,41H2,1-14H3
InChIKeyMKDJZYYTEBLDEJ-UHFFFAOYSA-N
MW551.90 g/mol
LogP12.22
Rot. Bonds12

About 4,5,6,7,8,9,10,11,12,13,14-undeca(ethylidene)-15-methylheptadeca-2,15-dien-3-amine

4,5,6,7,8,9,10,11,12,13,14-undeca(ethylidene)-15-methylheptadeca-2,15-dien-3-amine (PubChem CID 141175966) has the molecular formula C40H57N and a molecular weight of 551.90 g/mol. Its IUPAC name is 4,5,6,7,8,9,10,11,12,13,14-undeca(ethylidene)-15-methylheptadeca-2,15-dien-3-amine.

Molecular Properties

Compound Name4,5,6,7,8,9,10,11,12,13,14-undeca(ethylidene)-15-methylheptadeca-2,15-dien-3-amine
PubChem CID141175966
Molecular FormulaC40H57N
Molecular Weight551.90 g/mol
Exact Mass551.45
IUPAC Name4,5,6,7,8,9,10,11,12,13,14-undeca(ethylidene)-15-methylheptadeca-2,15-dien-3-amine
SMILESCC=C(C)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(N)=CC
InChIInChI=1S/C40H57N/c1-15-28(14)29(16-2)30(17-3)31(18-4)32(19-5)33(20-6)34(21-7)35(22-8)36(23-9)37(24-10)38(25-11)39(26-12)40(41)27-13/h15-27H,41H2,1-14H3
InChIKeyMKDJZYYTEBLDEJ-UHFFFAOYSA-N
XLogP12.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.90
LogP ≤ 512.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7,8,9,10,11,12,13,14-undeca(ethylidene)-15-methylheptadeca-2,15-dien-3-amine?
The IUPAC name of 4,5,6,7,8,9,10,11,12,13,14-undeca(ethylidene)-15-methylheptadeca-2,15-dien-3-amine (CID 141175966) is 4,5,6,7,8,9,10,11,12,13,14-undeca(ethylidene)-15-methylheptadeca-2,15-dien-3-amine.
What is the SMILES notation for 4,5,6,7,8,9,10,11,12,13,14-undeca(ethylidene)-15-methylheptadeca-2,15-dien-3-amine?
The canonical SMILES for 4,5,6,7,8,9,10,11,12,13,14-undeca(ethylidene)-15-methylheptadeca-2,15-dien-3-amine is CC=C(C)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(N)=CC.
What is the InChIKey of 4,5,6,7,8,9,10,11,12,13,14-undeca(ethylidene)-15-methylheptadeca-2,15-dien-3-amine?
The InChIKey is MKDJZYYTEBLDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57N/c1-15-28(14)29(16-2)30(17-3)31(18-4)32(19-5)33(20-6)34(21-7)35(22-8)36(23-9)37(24-10)38(25-11)39(26-12)40(41)27-13/h15-27H,41H2,1-14H3.
What are the key properties of 4,5,6,7,8,9,10,11,12,13,14-undeca(ethylidene)-15-methylheptadeca-2,15-dien-3-amine?
4,5,6,7,8,9,10,11,12,13,14-undeca(ethylidene)-15-methylheptadeca-2,15-dien-3-amine has a molecular weight of 551.90 g/mol, XLogP of 12.22, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7,8,9,10,11,12,13,14-undeca(ethylidene)-15-methylheptadeca-2,15-dien-3-amine is sourced from PubChem (CID 141175966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).