(5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide;ethane;1-ethylsulfanylpropane

C23H47N3S — CID 145481649

IUPAC(5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide;ethane;1-ethylsulfanylpropane
SMILESC=C(C)NC(=N\CCCC)/C1=C(\C)CCCNCC1.CC.CCCSCC
InChIInChI=1S/C16H29N3.C5H12S.C2H6/c1-5-6-11-18-16(19-13(2)3)15-9-12-17-10-7-8-14(15)4;1-3-5-6-4-2;1-2/h17H,2,5-12H2,1,3-4H3,(H,18,19);3-5H2,1-2H3;1-2H3/b15-14+;;
InChIKeyKPDXRKOVBGUYKX-NSKUCRDLSA-N
MW397.72 g/mol
LogP6.57
Rot. Bonds8

About (5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide;ethane;1-ethylsulfanylpropane

(5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide;ethane;1-ethylsulfanylpropane (PubChem CID 145481649) has the molecular formula C23H47N3S and a molecular weight of 397.72 g/mol. Its IUPAC name is (5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide;ethane;1-ethylsulfanylpropane.

Molecular Properties

Compound Name(5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide;ethane;1-ethylsulfanylpropane
PubChem CID145481649
Molecular FormulaC23H47N3S
Molecular Weight397.72 g/mol
Exact Mass397.35
IUPAC Name(5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide;ethane;1-ethylsulfanylpropane
SMILESC=C(C)NC(=N\CCCC)/C1=C(\C)CCCNCC1.CC.CCCSCC
InChIInChI=1S/C16H29N3.C5H12S.C2H6/c1-5-6-11-18-16(19-13(2)3)15-9-12-17-10-7-8-14(15)4;1-3-5-6-4-2;1-2/h17H,2,5-12H2,1,3-4H3,(H,18,19);3-5H2,1-2H3;1-2H3/b15-14+;;
InChIKeyKPDXRKOVBGUYKX-NSKUCRDLSA-N
XLogP6.57
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.72
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide
CID 145481650

Frequently Asked Questions

What is the IUPAC name of (5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide;ethane;1-ethylsulfanylpropane?
The IUPAC name of (5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide;ethane;1-ethylsulfanylpropane (CID 145481649) is (5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide;ethane;1-ethylsulfanylpropane.
What is the SMILES notation for (5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide;ethane;1-ethylsulfanylpropane?
The canonical SMILES for (5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide;ethane;1-ethylsulfanylpropane is C=C(C)NC(=N\CCCC)/C1=C(\C)CCCNCC1.CC.CCCSCC.
What is the InChIKey of (5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide;ethane;1-ethylsulfanylpropane?
The InChIKey is KPDXRKOVBGUYKX-NSKUCRDLSA-N. The full InChI is InChI=1S/C16H29N3.C5H12S.C2H6/c1-5-6-11-18-16(19-13(2)3)15-9-12-17-10-7-8-14(15)4;1-3-5-6-4-2;1-2/h17H,2,5-12H2,1,3-4H3,(H,18,19);3-5H2,1-2H3;1-2H3/b15-14+;;.
What are the key properties of (5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide;ethane;1-ethylsulfanylpropane?
(5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide;ethane;1-ethylsulfanylpropane has a molecular weight of 397.72 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide;ethane;1-ethylsulfanylpropane is sourced from PubChem (CID 145481649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).