(Z)-N-[4-[(3Z,5E,6Z)-4,10-diethyl-5-ethylidene-7-methyltrideca-3,6-dien-6-yl]-2,5-dimethylidenepyrrol-3-yl]-N'-[(Z)-prop-1-enyl]but-2-enimidamide

C33H51N3 — CID 144539707

IUPAC(Z)-N-[4-[(3Z,5E,6Z)-4,10-diethyl-5-ethylidene-7-methyltrideca-3,6-dien-6-yl]-2,5-dimethylidenepyrrol-3-yl]-N'-[(Z)-prop-1-enyl]but-2-enimidamide
SMILESC=c1[nH]c(=C)c(C(=C(/C)CCC(CC)CCC)/C(=C/C)C(=C\CC)/CC)c1NC(/C=C\C)=N/C=C\C
InChIInChI=1S/C33H51N3/c1-11-18-27(15-5)22-21-24(8)31(29(17-7)28(16-6)19-12-2)32-25(9)35-26(10)33(32)36-30(20-13-3)34-23-14-4/h13-14,17,19-20,23,27,35H,9-12,15-16,18,21-22H2,1-8H3,(H,34,36)/b20-13-,23-14-,28-19-,29-17+,31-24-
InChIKeyKXSWVSZDQOEGFW-SCHJWQBRSA-N
MW489.79 g/mol
LogP8.83
Rot. Bonds14

About (Z)-N-[4-[(3Z,5E,6Z)-4,10-diethyl-5-ethylidene-7-methyltrideca-3,6-dien-6-yl]-2,5-dimethylidenepyrrol-3-yl]-N'-[(Z)-prop-1-enyl]but-2-enimidamide

(Z)-N-[4-[(3Z,5E,6Z)-4,10-diethyl-5-ethylidene-7-methyltrideca-3,6-dien-6-yl]-2,5-dimethylidenepyrrol-3-yl]-N'-[(Z)-prop-1-enyl]but-2-enimidamide (PubChem CID 144539707) has the molecular formula C33H51N3 and a molecular weight of 489.79 g/mol. Its IUPAC name is (Z)-N-[4-[(3Z,5E,6Z)-4,10-diethyl-5-ethylidene-7-methyltrideca-3,6-dien-6-yl]-2,5-dimethylidenepyrrol-3-yl]-N'-[(Z)-prop-1-enyl]but-2-enimidamide.

Molecular Properties

Compound Name(Z)-N-[4-[(3Z,5E,6Z)-4,10-diethyl-5-ethylidene-7-methyltrideca-3,6-dien-6-yl]-2,5-dimethylidenepyrrol-3-yl]-N'-[(Z)-prop-1-enyl]but-2-enimidamide
PubChem CID144539707
Molecular FormulaC33H51N3
Molecular Weight489.79 g/mol
Exact Mass489.41
IUPAC Name(Z)-N-[4-[(3Z,5E,6Z)-4,10-diethyl-5-ethylidene-7-methyltrideca-3,6-dien-6-yl]-2,5-dimethylidenepyrrol-3-yl]-N'-[(Z)-prop-1-enyl]but-2-enimidamide
SMILESC=c1[nH]c(=C)c(C(=C(/C)CCC(CC)CCC)/C(=C/C)C(=C\CC)/CC)c1NC(/C=C\C)=N/C=C\C
InChIInChI=1S/C33H51N3/c1-11-18-27(15-5)22-21-24(8)31(29(17-7)28(16-6)19-12-2)32-25(9)35-26(10)33(32)36-30(20-13-3)34-23-14-4/h13-14,17,19-20,23,27,35H,9-12,15-16,18,21-22H2,1-8H3,(H,34,36)/b20-13-,23-14-,28-19-,29-17+,31-24-
InChIKeyKXSWVSZDQOEGFW-SCHJWQBRSA-N
XLogP8.83
TPSA40.18 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.79
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}

Analyze (Z)-N-[4-[(3Z,5E,6Z)-4,10-diethyl-5-ethylidene-7-methyltrideca-3,6-dien-6-yl]-2,5-dimethylidenepyrrol-3-yl]-N'-[(Z)-prop-1-enyl]but-2-enimidamide with MolForge

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Related Compounds

(2E)-N'-(3-cyclohexa-1,3-dien-1-ylbut-3-enyl)-4-methyl-N-(4-methylcyclohexa-1,5-dien-1-yl)hexa-2,5-dienimidamide
CID 90813969
(E)-N'-ethenyl-2-prop-1-enyl-N-[(E)-3,5,7-trimethyldec-4-en-4-yl]pent-2-en-4-ynimidamide
CID 123310112
(1Z,3E,5E)-6-[6-cyclopentyl-4-(2-methyl-3a,4-dihydro-1H-benzimidazol-5-yl)cyclohexa-1,3-dien-1-yl]-3-methylhexa-1,3,5-triene-1,2-diamine
CID 123807633
N-[(3Z,5Z)-5-ethylidene-6-propyldeca-1,3-dien-2-yl]-N'-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]ethanimidamide
CID 134365026
(3E)-3-[(E)-6-butyl-7-[[(E)-2,3-dimethylpent-1-enyl]amino]-8-methyldec-7-en-3-ylidene]-N-prop-1-en-2-ylpyrrol-2-amine
CID 138511090
butane;(Z)-N-[4-[(3Z,5E,6Z)-4,10-diethyl-5-ethylidene-7-methyltrideca-3,6-dien-6-yl]-2,5-dimethylidenepyrrol-3-yl]-N'-[(Z)-prop-1-enyl]but-2-enimidamide;ethane
CID 144539706
4-heptan-4-yl-2-(C-piperazin-1-yl-N-prop-1-en-2-ylcarbonimidoyl)cyclopenta-1,4-dien-1-amine
CID 166164453
(3E,4Z)-2-N-[5-but-1-en-2-yl-4-[(Z)-4-propylhept-2-en-3-yl]-3H-pyrrol-2-yl]-3-ethylidene-7-N,7-N-dimethyl-6-methylideneocta-1,4,7-triene-2,7-diamine
CID 167215368
(1Z,3E,5E)-6-[6-cyclopentyl-4-(2-methyl-3a,4-dihydro-1H-benzimidazol-5-yl)cyclohexa-1,3-dien-1-yl]-3-methylhexa-1,3,5-triene-1,2-diamine
CID 123807634

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-[(3Z,5E,6Z)-4,10-diethyl-5-ethylidene-7-methyltrideca-3,6-dien-6-yl]-2,5-dimethylidenepyrrol-3-yl]-N'-[(Z)-prop-1-enyl]but-2-enimidamide?
The IUPAC name of (Z)-N-[4-[(3Z,5E,6Z)-4,10-diethyl-5-ethylidene-7-methyltrideca-3,6-dien-6-yl]-2,5-dimethylidenepyrrol-3-yl]-N'-[(Z)-prop-1-enyl]but-2-enimidamide (CID 144539707) is (Z)-N-[4-[(3Z,5E,6Z)-4,10-diethyl-5-ethylidene-7-methyltrideca-3,6-dien-6-yl]-2,5-dimethylidenepyrrol-3-yl]-N'-[(Z)-prop-1-enyl]but-2-enimidamide.
What is the SMILES notation for (Z)-N-[4-[(3Z,5E,6Z)-4,10-diethyl-5-ethylidene-7-methyltrideca-3,6-dien-6-yl]-2,5-dimethylidenepyrrol-3-yl]-N'-[(Z)-prop-1-enyl]but-2-enimidamide?
The canonical SMILES for (Z)-N-[4-[(3Z,5E,6Z)-4,10-diethyl-5-ethylidene-7-methyltrideca-3,6-dien-6-yl]-2,5-dimethylidenepyrrol-3-yl]-N'-[(Z)-prop-1-enyl]but-2-enimidamide is C=c1[nH]c(=C)c(C(=C(/C)CCC(CC)CCC)/C(=C/C)C(=C\CC)/CC)c1NC(/C=C\C)=N/C=C\C.
What is the InChIKey of (Z)-N-[4-[(3Z,5E,6Z)-4,10-diethyl-5-ethylidene-7-methyltrideca-3,6-dien-6-yl]-2,5-dimethylidenepyrrol-3-yl]-N'-[(Z)-prop-1-enyl]but-2-enimidamide?
The InChIKey is KXSWVSZDQOEGFW-SCHJWQBRSA-N. The full InChI is InChI=1S/C33H51N3/c1-11-18-27(15-5)22-21-24(8)31(29(17-7)28(16-6)19-12-2)32-25(9)35-26(10)33(32)36-30(20-13-3)34-23-14-4/h13-14,17,19-20,23,27,35H,9-12,15-16,18,21-22H2,1-8H3,(H,34,36)/b20-13-,23-14-,28-19-,29-17+,31-24-.
What are the key properties of (Z)-N-[4-[(3Z,5E,6Z)-4,10-diethyl-5-ethylidene-7-methyltrideca-3,6-dien-6-yl]-2,5-dimethylidenepyrrol-3-yl]-N'-[(Z)-prop-1-enyl]but-2-enimidamide?
(Z)-N-[4-[(3Z,5E,6Z)-4,10-diethyl-5-ethylidene-7-methyltrideca-3,6-dien-6-yl]-2,5-dimethylidenepyrrol-3-yl]-N'-[(Z)-prop-1-enyl]but-2-enimidamide has a molecular weight of 489.79 g/mol, XLogP of 8.83, 14 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-[(3Z,5E,6Z)-4,10-diethyl-5-ethylidene-7-methyltrideca-3,6-dien-6-yl]-2,5-dimethylidenepyrrol-3-yl]-N'-[(Z)-prop-1-enyl]but-2-enimidamide is sourced from PubChem (CID 144539707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).