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

C41H73N3 — CID 144539706

IUPACbutane;(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
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.CC.CC.CCCC
InChIInChI=1S/C33H51N3.C4H10.2C2H6/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;1-3-4-2;2*1-2/h13-14,17,19-20,23,27,35H,9-12,15-16,18,21-22H2,1-8H3,(H,34,36);3-4H2,1-2H3;2*1-2H3/b20-13-,23-14-,28-19-,29-17+,31-24-;;;
InChIKeyMEDHNVLUELQNHL-IQPAFKTFSA-N
MW608.06 g/mol
LogP12.69
Rot. Bonds15

About 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

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 (PubChem CID 144539706) has the molecular formula C41H73N3 and a molecular weight of 608.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutane;(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
PubChem CID144539706
Molecular FormulaC41H73N3
Molecular Weight608.06 g/mol
Exact Mass607.58
IUPAC Namebutane;(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
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.CC.CC.CCCC
InChIInChI=1S/C33H51N3.C4H10.2C2H6/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;1-3-4-2;2*1-2/h13-14,17,19-20,23,27,35H,9-12,15-16,18,21-22H2,1-8H3,(H,34,36);3-4H2,1-2H3;2*1-2H3/b20-13-,23-14-,28-19-,29-17+,31-24-;;;
InChIKeyMEDHNVLUELQNHL-IQPAFKTFSA-N
XLogP12.69
TPSA40.18 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.06
LogP ≤ 512.69
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 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 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
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.CC.CC.CCCC.
What is the InChIKey of 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?
The InChIKey is MEDHNVLUELQNHL-IQPAFKTFSA-N. The full InChI is InChI=1S/C33H51N3.C4H10.2C2H6/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;1-3-4-2;2*1-2/h13-14,17,19-20,23,27,35H,9-12,15-16,18,21-22H2,1-8H3,(H,34,36);3-4H2,1-2H3;2*1-2H3/b20-13-,23-14-,28-19-,29-17+,31-24-;;;.
What are the key properties of 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?
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 has a molecular weight of 608.06 g/mol, XLogP of 12.69, 15 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144539706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).