N-[3-[(1E,4E,6E)-4-(aminomethyl)-3-imino-7-methyl-6-(methylamino)nona-1,4,6,8-tetraenyl]phenyl]butanamide;4-[(Z)-prop-1-enyl]sulfanylpent-4-enal

C30H42N4O2S — CID 143463999

IUPACN-[3-[(1E,4E,6E)-4-(aminomethyl)-3-imino-7-methyl-6-(methylamino)nona-1,4,6,8-tetraenyl]phenyl]butanamide;4-[(Z)-prop-1-enyl]sulfanylpent-4-enal
SMILESC=C(CCC=O)S/C=C\C.[H]/N=C(/C=C/c1cccc(NC(=O)CCC)c1)C(=C\C(NC)=C(\C)C=C)\CN
InChIInChI=1S/C22H30N4O.C8H12OS/c1-5-8-22(27)26-19-10-7-9-17(13-19)11-12-20(24)18(15-23)14-21(25-4)16(3)6-2;1-3-7-10-8(2)5-4-6-9/h6-7,9-14,24-25H,2,5,8,15,23H2,1,3-4H3,(H,26,27);3,6-7H,2,4-5H2,1H3/b12-11+,18-14+,21-16+,24-20-;7-3-
InChIKeyDTHBOPRCRSHXJB-VOGALLNKSA-N
MW522.76 g/mol
LogP6.77
Rot. Bonds15

About N-[3-[(1E,4E,6E)-4-(aminomethyl)-3-imino-7-methyl-6-(methylamino)nona-1,4,6,8-tetraenyl]phenyl]butanamide;4-[(Z)-prop-1-enyl]sulfanylpent-4-enal

N-[3-[(1E,4E,6E)-4-(aminomethyl)-3-imino-7-methyl-6-(methylamino)nona-1,4,6,8-tetraenyl]phenyl]butanamide;4-[(Z)-prop-1-enyl]sulfanylpent-4-enal (PubChem CID 143463999) has the molecular formula C30H42N4O2S and a molecular weight of 522.76 g/mol. Its IUPAC name is N-[3-[(1E,4E,6E)-4-(aminomethyl)-3-imino-7-methyl-6-(methylamino)nona-1,4,6,8-tetraenyl]phenyl]butanamide;4-[(Z)-prop-1-enyl]sulfanylpent-4-enal.

Molecular Properties

Compound NameN-[3-[(1E,4E,6E)-4-(aminomethyl)-3-imino-7-methyl-6-(methylamino)nona-1,4,6,8-tetraenyl]phenyl]butanamide;4-[(Z)-prop-1-enyl]sulfanylpent-4-enal
PubChem CID143463999
Molecular FormulaC30H42N4O2S
Molecular Weight522.76 g/mol
Exact Mass522.30
IUPAC NameN-[3-[(1E,4E,6E)-4-(aminomethyl)-3-imino-7-methyl-6-(methylamino)nona-1,4,6,8-tetraenyl]phenyl]butanamide;4-[(Z)-prop-1-enyl]sulfanylpent-4-enal
SMILESC=C(CCC=O)S/C=C\C.[H]/N=C(/C=C/c1cccc(NC(=O)CCC)c1)C(=C\C(NC)=C(\C)C=C)\CN
InChIInChI=1S/C22H30N4O.C8H12OS/c1-5-8-22(27)26-19-10-7-9-17(13-19)11-12-20(24)18(15-23)14-21(25-4)16(3)6-2;1-3-7-10-8(2)5-4-6-9/h6-7,9-14,24-25H,2,5,8,15,23H2,1,3-4H3,(H,26,27);3,6-7H,2,4-5H2,1H3/b12-11+,18-14+,21-16+,24-20-;7-3-
InChIKeyDTHBOPRCRSHXJB-VOGALLNKSA-N
XLogP6.77
TPSA108.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.76
LogP ≤ 56.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[(1E,4E,6E)-4-(aminomethyl)-3-imino-7-methyl-6-(methylamino)nona-1,4,6,8-tetraenyl]phenyl]butanamide;4-[(Z)-prop-1-enyl]sulfanylpent-4-enal with MolForge

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Related Compounds

2-[(E)-3-[3-[1-(dimethylamino)ethenylamino]phenyl]prop-2-enimidoyl]-4-N,5-dimethylbenzene-1,4-diamine;3-[(Z)-prop-1-enyl]sulfanylbut-3-enal
CID 143463883
(E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid
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N-[3-(butanoylamino)phenyl]-4-chlorobutanamide
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3-[3-(propanoylamino)phenyl]prop-2-enoic acid
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(E)-3-[3-(butanoylcarbamothioylamino)phenyl]prop-2-enoic acid
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N-methyl-N'-[3-(prop-2-enoylamino)phenyl]hexanediamide
CID 176658627
N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide
CID 17202592
N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]butanamide
CID 19318390
methyl 3-[3-(4-phenylbutanoylamino)phenyl]prop-2-enoate
CID 66958346
N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 17189167
N-[4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]butanamide
CID 3380816
3-(3-acetamidophenyl)prop-2-enamide
CID 169482180

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1E,4E,6E)-4-(aminomethyl)-3-imino-7-methyl-6-(methylamino)nona-1,4,6,8-tetraenyl]phenyl]butanamide;4-[(Z)-prop-1-enyl]sulfanylpent-4-enal?
The IUPAC name of N-[3-[(1E,4E,6E)-4-(aminomethyl)-3-imino-7-methyl-6-(methylamino)nona-1,4,6,8-tetraenyl]phenyl]butanamide;4-[(Z)-prop-1-enyl]sulfanylpent-4-enal (CID 143463999) is N-[3-[(1E,4E,6E)-4-(aminomethyl)-3-imino-7-methyl-6-(methylamino)nona-1,4,6,8-tetraenyl]phenyl]butanamide;4-[(Z)-prop-1-enyl]sulfanylpent-4-enal.
What is the SMILES notation for N-[3-[(1E,4E,6E)-4-(aminomethyl)-3-imino-7-methyl-6-(methylamino)nona-1,4,6,8-tetraenyl]phenyl]butanamide;4-[(Z)-prop-1-enyl]sulfanylpent-4-enal?
The canonical SMILES for N-[3-[(1E,4E,6E)-4-(aminomethyl)-3-imino-7-methyl-6-(methylamino)nona-1,4,6,8-tetraenyl]phenyl]butanamide;4-[(Z)-prop-1-enyl]sulfanylpent-4-enal is C=C(CCC=O)S/C=C\C.[H]/N=C(/C=C/c1cccc(NC(=O)CCC)c1)C(=C\C(NC)=C(\C)C=C)\CN.
What is the InChIKey of N-[3-[(1E,4E,6E)-4-(aminomethyl)-3-imino-7-methyl-6-(methylamino)nona-1,4,6,8-tetraenyl]phenyl]butanamide;4-[(Z)-prop-1-enyl]sulfanylpent-4-enal?
The InChIKey is DTHBOPRCRSHXJB-VOGALLNKSA-N. The full InChI is InChI=1S/C22H30N4O.C8H12OS/c1-5-8-22(27)26-19-10-7-9-17(13-19)11-12-20(24)18(15-23)14-21(25-4)16(3)6-2;1-3-7-10-8(2)5-4-6-9/h6-7,9-14,24-25H,2,5,8,15,23H2,1,3-4H3,(H,26,27);3,6-7H,2,4-5H2,1H3/b12-11+,18-14+,21-16+,24-20-;7-3-.
What are the key properties of N-[3-[(1E,4E,6E)-4-(aminomethyl)-3-imino-7-methyl-6-(methylamino)nona-1,4,6,8-tetraenyl]phenyl]butanamide;4-[(Z)-prop-1-enyl]sulfanylpent-4-enal?
N-[3-[(1E,4E,6E)-4-(aminomethyl)-3-imino-7-methyl-6-(methylamino)nona-1,4,6,8-tetraenyl]phenyl]butanamide;4-[(Z)-prop-1-enyl]sulfanylpent-4-enal has a molecular weight of 522.76 g/mol, XLogP of 6.77, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1E,4E,6E)-4-(aminomethyl)-3-imino-7-methyl-6-(methylamino)nona-1,4,6,8-tetraenyl]phenyl]butanamide;4-[(Z)-prop-1-enyl]sulfanylpent-4-enal is sourced from PubChem (CID 143463999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).