N'-[(1Z,4E,5Z)-9-amino-2-(1-aminoethenyl)-6-methyl-4-(2-sulfanylpentan-3-ylidene)nona-1,5-dienyl]ethanimidamide

C19H34N4S — CID 139460754

IUPACN'-[(1Z,4E,5Z)-9-amino-2-(1-aminoethenyl)-6-methyl-4-(2-sulfanylpentan-3-ylidene)nona-1,5-dienyl]ethanimidamide
SMILESC=C(N)/C(=C\N=C(/C)N)CC(/C=C(/C)CCCN)=C(/CC)C(C)S
InChIInChI=1S/C19H34N4S/c1-6-19(15(4)24)17(10-13(2)8-7-9-20)11-18(14(3)21)12-23-16(5)22/h10,12,15,24H,3,6-9,11,20-21H2,1-2,4-5H3,(H2,22,23)/b13-10-,18-12-,19-17-
InChIKeyQJMZPYJKMHGEJV-MPIRSEJQSA-N
MW350.58 g/mol
LogP3.82
Rot. Bonds10

About N'-[(1Z,4E,5Z)-9-amino-2-(1-aminoethenyl)-6-methyl-4-(2-sulfanylpentan-3-ylidene)nona-1,5-dienyl]ethanimidamide

N'-[(1Z,4E,5Z)-9-amino-2-(1-aminoethenyl)-6-methyl-4-(2-sulfanylpentan-3-ylidene)nona-1,5-dienyl]ethanimidamide (PubChem CID 139460754) has the molecular formula C19H34N4S and a molecular weight of 350.58 g/mol. Its IUPAC name is N'-[(1Z,4E,5Z)-9-amino-2-(1-aminoethenyl)-6-methyl-4-(2-sulfanylpentan-3-ylidene)nona-1,5-dienyl]ethanimidamide.

Molecular Properties

Compound NameN'-[(1Z,4E,5Z)-9-amino-2-(1-aminoethenyl)-6-methyl-4-(2-sulfanylpentan-3-ylidene)nona-1,5-dienyl]ethanimidamide
PubChem CID139460754
Molecular FormulaC19H34N4S
Molecular Weight350.58 g/mol
Exact Mass350.25
IUPAC NameN'-[(1Z,4E,5Z)-9-amino-2-(1-aminoethenyl)-6-methyl-4-(2-sulfanylpentan-3-ylidene)nona-1,5-dienyl]ethanimidamide
SMILESC=C(N)/C(=C\N=C(/C)N)CC(/C=C(/C)CCCN)=C(/CC)C(C)S
InChIInChI=1S/C19H34N4S/c1-6-19(15(4)24)17(10-13(2)8-7-9-20)11-18(14(3)21)12-23-16(5)22/h10,12,15,24H,3,6-9,11,20-21H2,1-2,4-5H3,(H2,22,23)/b13-10-,18-12-,19-17-
InChIKeyQJMZPYJKMHGEJV-MPIRSEJQSA-N
XLogP3.82
TPSA90.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.58
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(1E,3E)-2-tert-butyl-4-methylhexa-1,3-dienyl]ethanimidamide
CID 146529162
(E)-4-methylhex-4-en-1-amine
CID 55285525
4-N-ethylpent-4-ene-1,4-diamine
CID 134601340
5-amino-2-propan-2-ylidenepentanal
CID 173295367
2-methylpropane;prop-1-en-2-amine
CID 174893746
6-butan-2-ylidene-3-ethyl-8,12-dimethyltrideca-1,7-diene
CID 123223648
3-methylidenepentane-2-thiol
CID 57045878
ethane;2-methylbutane;prop-1-en-2-amine
CID 144735709
8-methyl-4-methylidenenonan-1-amine
CID 134380496
(E)-2-methylhex-1-ene-1,6-diamine
CID 122661834
(4E,6Z)-6-butan-2-ylidene-2,11-dimethyldodeca-4,11-dien-4-amine
CID 174352181
N-[(3E,5E)-5-[amino(hydroxy)methylidene]-2-methylhepta-1,3-dien-3-yl]-N'-ethylmethanimidamide
CID 146420214

Frequently Asked Questions

What is the IUPAC name of N'-[(1Z,4E,5Z)-9-amino-2-(1-aminoethenyl)-6-methyl-4-(2-sulfanylpentan-3-ylidene)nona-1,5-dienyl]ethanimidamide?
The IUPAC name of N'-[(1Z,4E,5Z)-9-amino-2-(1-aminoethenyl)-6-methyl-4-(2-sulfanylpentan-3-ylidene)nona-1,5-dienyl]ethanimidamide (CID 139460754) is N'-[(1Z,4E,5Z)-9-amino-2-(1-aminoethenyl)-6-methyl-4-(2-sulfanylpentan-3-ylidene)nona-1,5-dienyl]ethanimidamide.
What is the SMILES notation for N'-[(1Z,4E,5Z)-9-amino-2-(1-aminoethenyl)-6-methyl-4-(2-sulfanylpentan-3-ylidene)nona-1,5-dienyl]ethanimidamide?
The canonical SMILES for N'-[(1Z,4E,5Z)-9-amino-2-(1-aminoethenyl)-6-methyl-4-(2-sulfanylpentan-3-ylidene)nona-1,5-dienyl]ethanimidamide is C=C(N)/C(=C\N=C(/C)N)CC(/C=C(/C)CCCN)=C(/CC)C(C)S.
What is the InChIKey of N'-[(1Z,4E,5Z)-9-amino-2-(1-aminoethenyl)-6-methyl-4-(2-sulfanylpentan-3-ylidene)nona-1,5-dienyl]ethanimidamide?
The InChIKey is QJMZPYJKMHGEJV-MPIRSEJQSA-N. The full InChI is InChI=1S/C19H34N4S/c1-6-19(15(4)24)17(10-13(2)8-7-9-20)11-18(14(3)21)12-23-16(5)22/h10,12,15,24H,3,6-9,11,20-21H2,1-2,4-5H3,(H2,22,23)/b13-10-,18-12-,19-17-.
What are the key properties of N'-[(1Z,4E,5Z)-9-amino-2-(1-aminoethenyl)-6-methyl-4-(2-sulfanylpentan-3-ylidene)nona-1,5-dienyl]ethanimidamide?
N'-[(1Z,4E,5Z)-9-amino-2-(1-aminoethenyl)-6-methyl-4-(2-sulfanylpentan-3-ylidene)nona-1,5-dienyl]ethanimidamide has a molecular weight of 350.58 g/mol, XLogP of 3.82, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1Z,4E,5Z)-9-amino-2-(1-aminoethenyl)-6-methyl-4-(2-sulfanylpentan-3-ylidene)nona-1,5-dienyl]ethanimidamide is sourced from PubChem (CID 139460754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).