1-[(3E,5E)-5-(aminomethylidene)-3-methylocta-1,3-dien-6-yn-2-yl]sulfanyl-N,2-dimethyl-3-prop-1-en-2-ylhexan-2-amine

C21H34N2S — CID 143378056

IUPAC1-[(3E,5E)-5-(aminomethylidene)-3-methylocta-1,3-dien-6-yn-2-yl]sulfanyl-N,2-dimethyl-3-prop-1-en-2-ylhexan-2-amine
SMILESC=C(SCC(C)(NC)C(CCC)C(=C)C)/C(C)=C/C(C#CC)=C\N
InChIInChI=1S/C21H34N2S/c1-9-11-19(14-22)13-17(5)18(6)24-15-21(7,23-8)20(12-10-2)16(3)4/h13-14,20,23H,3,6,10,12,15,22H2,1-2,4-5,7-8H3/b17-13+,19-14-
InChIKeyQLCCPKQDUZZKOS-KGLWARJVSA-N
MW346.58 g/mol
LogP5.02
Rot. Bonds10

About 1-[(3E,5E)-5-(aminomethylidene)-3-methylocta-1,3-dien-6-yn-2-yl]sulfanyl-N,2-dimethyl-3-prop-1-en-2-ylhexan-2-amine

1-[(3E,5E)-5-(aminomethylidene)-3-methylocta-1,3-dien-6-yn-2-yl]sulfanyl-N,2-dimethyl-3-prop-1-en-2-ylhexan-2-amine (PubChem CID 143378056) has the molecular formula C21H34N2S and a molecular weight of 346.58 g/mol. Its IUPAC name is 1-[(3E,5E)-5-(aminomethylidene)-3-methylocta-1,3-dien-6-yn-2-yl]sulfanyl-N,2-dimethyl-3-prop-1-en-2-ylhexan-2-amine.

Molecular Properties

Compound Name1-[(3E,5E)-5-(aminomethylidene)-3-methylocta-1,3-dien-6-yn-2-yl]sulfanyl-N,2-dimethyl-3-prop-1-en-2-ylhexan-2-amine
PubChem CID143378056
Molecular FormulaC21H34N2S
Molecular Weight346.58 g/mol
Exact Mass346.24
IUPAC Name1-[(3E,5E)-5-(aminomethylidene)-3-methylocta-1,3-dien-6-yn-2-yl]sulfanyl-N,2-dimethyl-3-prop-1-en-2-ylhexan-2-amine
SMILESC=C(SCC(C)(NC)C(CCC)C(=C)C)/C(C)=C/C(C#CC)=C\N
InChIInChI=1S/C21H34N2S/c1-9-11-19(14-22)13-17(5)18(6)24-15-21(7,23-8)20(12-10-2)16(3)4/h13-14,20,23H,3,6,10,12,15,22H2,1-2,4-5,7-8H3/b17-13+,19-14-
InChIKeyQLCCPKQDUZZKOS-KGLWARJVSA-N
XLogP5.02
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.58
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5E)-5-(aminomethylidene)-3-methylocta-1,3-dien-6-yn-2-yl]sulfanyl-N,2-dimethyl-3-prop-1-en-2-ylhexan-2-amine?
The IUPAC name of 1-[(3E,5E)-5-(aminomethylidene)-3-methylocta-1,3-dien-6-yn-2-yl]sulfanyl-N,2-dimethyl-3-prop-1-en-2-ylhexan-2-amine (CID 143378056) is 1-[(3E,5E)-5-(aminomethylidene)-3-methylocta-1,3-dien-6-yn-2-yl]sulfanyl-N,2-dimethyl-3-prop-1-en-2-ylhexan-2-amine.
What is the SMILES notation for 1-[(3E,5E)-5-(aminomethylidene)-3-methylocta-1,3-dien-6-yn-2-yl]sulfanyl-N,2-dimethyl-3-prop-1-en-2-ylhexan-2-amine?
The canonical SMILES for 1-[(3E,5E)-5-(aminomethylidene)-3-methylocta-1,3-dien-6-yn-2-yl]sulfanyl-N,2-dimethyl-3-prop-1-en-2-ylhexan-2-amine is C=C(SCC(C)(NC)C(CCC)C(=C)C)/C(C)=C/C(C#CC)=C\N.
What is the InChIKey of 1-[(3E,5E)-5-(aminomethylidene)-3-methylocta-1,3-dien-6-yn-2-yl]sulfanyl-N,2-dimethyl-3-prop-1-en-2-ylhexan-2-amine?
The InChIKey is QLCCPKQDUZZKOS-KGLWARJVSA-N. The full InChI is InChI=1S/C21H34N2S/c1-9-11-19(14-22)13-17(5)18(6)24-15-21(7,23-8)20(12-10-2)16(3)4/h13-14,20,23H,3,6,10,12,15,22H2,1-2,4-5,7-8H3/b17-13+,19-14-.
What are the key properties of 1-[(3E,5E)-5-(aminomethylidene)-3-methylocta-1,3-dien-6-yn-2-yl]sulfanyl-N,2-dimethyl-3-prop-1-en-2-ylhexan-2-amine?
1-[(3E,5E)-5-(aminomethylidene)-3-methylocta-1,3-dien-6-yn-2-yl]sulfanyl-N,2-dimethyl-3-prop-1-en-2-ylhexan-2-amine has a molecular weight of 346.58 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E)-5-(aminomethylidene)-3-methylocta-1,3-dien-6-yn-2-yl]sulfanyl-N,2-dimethyl-3-prop-1-en-2-ylhexan-2-amine is sourced from PubChem (CID 143378056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).