(8E)-1-N-(3-cycloundecylsulfanylprop-1-en-2-yl)-11-N-methyl-10-methylidene-14-N-non-8-enylpentadeca-8,14-diene-1,11,14-triamine

C40H73N3S — CID 174360543

IUPAC(8E)-1-N-(3-cycloundecylsulfanylprop-1-en-2-yl)-11-N-methyl-10-methylidene-14-N-non-8-enylpentadeca-8,14-diene-1,11,14-triamine
SMILESC=CCCCCCCCNC(=C)CCC(NC)C(=C)/C=C/CCCCCCCNC(=C)CSC1CCCCCCCCCC1
InChIInChI=1S/C40H73N3S/c1-6-7-8-9-16-21-26-33-42-37(3)31-32-40(41-5)36(2)28-23-18-13-12-17-22-27-34-43-38(4)35-44-39-29-24-19-14-10-11-15-20-25-30-39/h6,23,28,39-43H,1-4,7-22,24-27,29-35H2,5H3/b28-23+
InChIKeyQGSSSUNXLJYDTP-WEMUOSSPSA-N
MW628.11 g/mol
LogP11.56
Rot. Bonds27

About (8E)-1-N-(3-cycloundecylsulfanylprop-1-en-2-yl)-11-N-methyl-10-methylidene-14-N-non-8-enylpentadeca-8,14-diene-1,11,14-triamine

(8E)-1-N-(3-cycloundecylsulfanylprop-1-en-2-yl)-11-N-methyl-10-methylidene-14-N-non-8-enylpentadeca-8,14-diene-1,11,14-triamine (PubChem CID 174360543) has the molecular formula C40H73N3S and a molecular weight of 628.11 g/mol. Its IUPAC name is (8E)-1-N-(3-cycloundecylsulfanylprop-1-en-2-yl)-11-N-methyl-10-methylidene-14-N-non-8-enylpentadeca-8,14-diene-1,11,14-triamine.

Molecular Properties

Compound Name(8E)-1-N-(3-cycloundecylsulfanylprop-1-en-2-yl)-11-N-methyl-10-methylidene-14-N-non-8-enylpentadeca-8,14-diene-1,11,14-triamine
PubChem CID174360543
Molecular FormulaC40H73N3S
Molecular Weight628.11 g/mol
Exact Mass627.55
IUPAC Name(8E)-1-N-(3-cycloundecylsulfanylprop-1-en-2-yl)-11-N-methyl-10-methylidene-14-N-non-8-enylpentadeca-8,14-diene-1,11,14-triamine
SMILESC=CCCCCCCCNC(=C)CCC(NC)C(=C)/C=C/CCCCCCCNC(=C)CSC1CCCCCCCCCC1
InChIInChI=1S/C40H73N3S/c1-6-7-8-9-16-21-26-33-42-37(3)31-32-40(41-5)36(2)28-23-18-13-12-17-22-27-34-43-38(4)35-44-39-29-24-19-14-10-11-15-20-25-30-39/h6,23,28,39-43H,1-4,7-22,24-27,29-35H2,5H3/b28-23+
InChIKeyQGSSSUNXLJYDTP-WEMUOSSPSA-N
XLogP11.56
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.11
LogP ≤ 511.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (8E)-1-N-(3-cycloundecylsulfanylprop-1-en-2-yl)-11-N-methyl-10-methylidene-14-N-non-8-enylpentadeca-8,14-diene-1,11,14-triamine?
The IUPAC name of (8E)-1-N-(3-cycloundecylsulfanylprop-1-en-2-yl)-11-N-methyl-10-methylidene-14-N-non-8-enylpentadeca-8,14-diene-1,11,14-triamine (CID 174360543) is (8E)-1-N-(3-cycloundecylsulfanylprop-1-en-2-yl)-11-N-methyl-10-methylidene-14-N-non-8-enylpentadeca-8,14-diene-1,11,14-triamine.
What is the SMILES notation for (8E)-1-N-(3-cycloundecylsulfanylprop-1-en-2-yl)-11-N-methyl-10-methylidene-14-N-non-8-enylpentadeca-8,14-diene-1,11,14-triamine?
The canonical SMILES for (8E)-1-N-(3-cycloundecylsulfanylprop-1-en-2-yl)-11-N-methyl-10-methylidene-14-N-non-8-enylpentadeca-8,14-diene-1,11,14-triamine is C=CCCCCCCCNC(=C)CCC(NC)C(=C)/C=C/CCCCCCCNC(=C)CSC1CCCCCCCCCC1.
What is the InChIKey of (8E)-1-N-(3-cycloundecylsulfanylprop-1-en-2-yl)-11-N-methyl-10-methylidene-14-N-non-8-enylpentadeca-8,14-diene-1,11,14-triamine?
The InChIKey is QGSSSUNXLJYDTP-WEMUOSSPSA-N. The full InChI is InChI=1S/C40H73N3S/c1-6-7-8-9-16-21-26-33-42-37(3)31-32-40(41-5)36(2)28-23-18-13-12-17-22-27-34-43-38(4)35-44-39-29-24-19-14-10-11-15-20-25-30-39/h6,23,28,39-43H,1-4,7-22,24-27,29-35H2,5H3/b28-23+.
What are the key properties of (8E)-1-N-(3-cycloundecylsulfanylprop-1-en-2-yl)-11-N-methyl-10-methylidene-14-N-non-8-enylpentadeca-8,14-diene-1,11,14-triamine?
(8E)-1-N-(3-cycloundecylsulfanylprop-1-en-2-yl)-11-N-methyl-10-methylidene-14-N-non-8-enylpentadeca-8,14-diene-1,11,14-triamine has a molecular weight of 628.11 g/mol, XLogP of 11.56, 27 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-1-N-(3-cycloundecylsulfanylprop-1-en-2-yl)-11-N-methyl-10-methylidene-14-N-non-8-enylpentadeca-8,14-diene-1,11,14-triamine is sourced from PubChem (CID 174360543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).