3-imino-1-N'-methyl-1-N'-[9-methyl-3,5-di(propan-2-yl)dec-2-en-4-yl]-2-propyliminobutane-1,1-diamine

C25H50N4 — CID 90947103

IUPAC3-imino-1-N'-methyl-1-N'-[9-methyl-3,5-di(propan-2-yl)dec-2-en-4-yl]-2-propyliminobutane-1,1-diamine
SMILES[H]/N=C(C)/C(=N\CCC)C(N)N(C)C(C(=CC)C(C)C)C(CCCC(C)C)C(C)C
InChIInChI=1S/C25H50N4/c1-11-16-28-23(20(9)26)25(27)29(10)24(21(12-2)18(5)6)22(19(7)8)15-13-14-17(3)4/h12,17-19,22,24-26H,11,13-16,27H2,1-10H3/b21-12?,26-20+,28-23+
InChIKeyOGGLBEOYWOMWBO-AEMYFRBYSA-N
MW406.70 g/mol
LogP6.16
Rot. Bonds14

About 3-imino-1-N'-methyl-1-N'-[9-methyl-3,5-di(propan-2-yl)dec-2-en-4-yl]-2-propyliminobutane-1,1-diamine

3-imino-1-N'-methyl-1-N'-[9-methyl-3,5-di(propan-2-yl)dec-2-en-4-yl]-2-propyliminobutane-1,1-diamine (PubChem CID 90947103) has the molecular formula C25H50N4 and a molecular weight of 406.70 g/mol. Its IUPAC name is 3-imino-1-N'-methyl-1-N'-[9-methyl-3,5-di(propan-2-yl)dec-2-en-4-yl]-2-propyliminobutane-1,1-diamine.

Molecular Properties

Compound Name3-imino-1-N'-methyl-1-N'-[9-methyl-3,5-di(propan-2-yl)dec-2-en-4-yl]-2-propyliminobutane-1,1-diamine
PubChem CID90947103
Molecular FormulaC25H50N4
Molecular Weight406.70 g/mol
Exact Mass406.40
IUPAC Name3-imino-1-N'-methyl-1-N'-[9-methyl-3,5-di(propan-2-yl)dec-2-en-4-yl]-2-propyliminobutane-1,1-diamine
SMILES[H]/N=C(C)/C(=N\CCC)C(N)N(C)C(C(=CC)C(C)C)C(CCCC(C)C)C(C)C
InChIInChI=1S/C25H50N4/c1-11-16-28-23(20(9)26)25(27)29(10)24(21(12-2)18(5)6)22(19(7)8)15-13-14-17(3)4/h12,17-19,22,24-26H,11,13-16,27H2,1-10H3/b21-12?,26-20+,28-23+
InChIKeyOGGLBEOYWOMWBO-AEMYFRBYSA-N
XLogP6.16
TPSA65.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.70
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[5-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrol-3-yl]-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-2-methanimidoylbut-2-en-1-amine
CID 123390425
6-[amino-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]-N-(4-methyl-2-propylpentyl)-2,3-dihydropyridin-2-amine
CID 90944264

Frequently Asked Questions

What is the IUPAC name of 3-imino-1-N'-methyl-1-N'-[9-methyl-3,5-di(propan-2-yl)dec-2-en-4-yl]-2-propyliminobutane-1,1-diamine?
The IUPAC name of 3-imino-1-N'-methyl-1-N'-[9-methyl-3,5-di(propan-2-yl)dec-2-en-4-yl]-2-propyliminobutane-1,1-diamine (CID 90947103) is 3-imino-1-N'-methyl-1-N'-[9-methyl-3,5-di(propan-2-yl)dec-2-en-4-yl]-2-propyliminobutane-1,1-diamine.
What is the SMILES notation for 3-imino-1-N'-methyl-1-N'-[9-methyl-3,5-di(propan-2-yl)dec-2-en-4-yl]-2-propyliminobutane-1,1-diamine?
The canonical SMILES for 3-imino-1-N'-methyl-1-N'-[9-methyl-3,5-di(propan-2-yl)dec-2-en-4-yl]-2-propyliminobutane-1,1-diamine is [H]/N=C(C)/C(=N\CCC)C(N)N(C)C(C(=CC)C(C)C)C(CCCC(C)C)C(C)C.
What is the InChIKey of 3-imino-1-N'-methyl-1-N'-[9-methyl-3,5-di(propan-2-yl)dec-2-en-4-yl]-2-propyliminobutane-1,1-diamine?
The InChIKey is OGGLBEOYWOMWBO-AEMYFRBYSA-N. The full InChI is InChI=1S/C25H50N4/c1-11-16-28-23(20(9)26)25(27)29(10)24(21(12-2)18(5)6)22(19(7)8)15-13-14-17(3)4/h12,17-19,22,24-26H,11,13-16,27H2,1-10H3/b21-12?,26-20+,28-23+.
What are the key properties of 3-imino-1-N'-methyl-1-N'-[9-methyl-3,5-di(propan-2-yl)dec-2-en-4-yl]-2-propyliminobutane-1,1-diamine?
3-imino-1-N'-methyl-1-N'-[9-methyl-3,5-di(propan-2-yl)dec-2-en-4-yl]-2-propyliminobutane-1,1-diamine has a molecular weight of 406.70 g/mol, XLogP of 6.16, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-1-N'-methyl-1-N'-[9-methyl-3,5-di(propan-2-yl)dec-2-en-4-yl]-2-propyliminobutane-1,1-diamine is sourced from PubChem (CID 90947103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).