ethyl-[3-ethyl-2-methyl-4-[[1-(4-methyl-3,6-dipropyldodeca-1,4-dienyl)-5-methylidene-2-pentan-3-yl-4-pentan-2-ylidenepyrrol-3-yl]methyl]hept-3-enyl]-methylideneazanium

C48H85N2+ — CID 123992854

IUPACethyl-[3-ethyl-2-methyl-4-[[1-(4-methyl-3,6-dipropyldodeca-1,4-dienyl)-5-methylidene-2-pentan-3-yl-4-pentan-2-ylidenepyrrol-3-yl]methyl]hept-3-enyl]-methylideneazanium
SMILESC=c1c(=C(C)CCC)c(CC(CCC)=C(CC)C(C)C[N+](=C)CC)c(C(CC)CC)n1C=CC(CCC)C(C)=CC(CCC)CCCCCC
InChIInChI=1S/C48H85N2/c1-15-24-25-26-31-41(28-17-3)34-38(11)43(29-18-4)32-33-50-40(13)47(37(10)27-16-2)46(48(50)42(20-6)21-7)35-44(30-19-5)45(22-8)39(12)36-49(14)23-9/h32-34,39,41-43H,13-31,35-36H2,1-12H3/q+1
InChIKeyADNOPPWBCVDEQA-UHFFFAOYSA-N
MW690.22 g/mol
LogP13.41
Rot. Bonds27

About ethyl-[3-ethyl-2-methyl-4-[[1-(4-methyl-3,6-dipropyldodeca-1,4-dienyl)-5-methylidene-2-pentan-3-yl-4-pentan-2-ylidenepyrrol-3-yl]methyl]hept-3-enyl]-methylideneazanium

ethyl-[3-ethyl-2-methyl-4-[[1-(4-methyl-3,6-dipropyldodeca-1,4-dienyl)-5-methylidene-2-pentan-3-yl-4-pentan-2-ylidenepyrrol-3-yl]methyl]hept-3-enyl]-methylideneazanium (PubChem CID 123992854) has the molecular formula C48H85N2+ and a molecular weight of 690.22 g/mol. Its IUPAC name is ethyl-[3-ethyl-2-methyl-4-[[1-(4-methyl-3,6-dipropyldodeca-1,4-dienyl)-5-methylidene-2-pentan-3-yl-4-pentan-2-ylidenepyrrol-3-yl]methyl]hept-3-enyl]-methylideneazanium.

Molecular Properties

Compound Nameethyl-[3-ethyl-2-methyl-4-[[1-(4-methyl-3,6-dipropyldodeca-1,4-dienyl)-5-methylidene-2-pentan-3-yl-4-pentan-2-ylidenepyrrol-3-yl]methyl]hept-3-enyl]-methylideneazanium
PubChem CID123992854
Molecular FormulaC48H85N2+
Molecular Weight690.22 g/mol
Exact Mass689.67
IUPAC Nameethyl-[3-ethyl-2-methyl-4-[[1-(4-methyl-3,6-dipropyldodeca-1,4-dienyl)-5-methylidene-2-pentan-3-yl-4-pentan-2-ylidenepyrrol-3-yl]methyl]hept-3-enyl]-methylideneazanium
SMILESC=c1c(=C(C)CCC)c(CC(CCC)=C(CC)C(C)C[N+](=C)CC)c(C(CC)CC)n1C=CC(CCC)C(C)=CC(CCC)CCCCCC
InChIInChI=1S/C48H85N2/c1-15-24-25-26-31-41(28-17-3)34-38(11)43(29-18-4)32-33-50-40(13)47(37(10)27-16-2)46(48(50)42(20-6)21-7)35-44(30-19-5)45(22-8)39(12)36-49(14)23-9/h32-34,39,41-43H,13-31,35-36H2,1-12H3/q+1
InChIKeyADNOPPWBCVDEQA-UHFFFAOYSA-N
XLogP13.41
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.22
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl-[3-ethyl-2-methyl-4-[[1-(4-methyl-3,6-dipropyldodeca-1,4-dienyl)-5-methylidene-2-pentan-3-yl-4-pentan-2-ylidenepyrrol-3-yl]methyl]hept-3-enyl]-methylideneazanium with MolForge

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Related Compounds

2,5-bis(ethenyl)-1-[(5Z,9Z,11Z)-11-methyltetradeca-1,5,9,11,13-pentaen-3-yl]-3,4-dipropyl-2,3-dihydropyrrole
CID 89223612
(2S)-2-ethenyl-1-[(3Z)-4-ethyl-7-methylocta-1,3-dien-2-yl]-3-[2-(6-iodocyclohex-2-en-1-yl)ethyl]-2,3-dihydropyrrole
CID 89975425
6,7-dimethyl-N-(4-methylhept-5-en-3-yl)-N-(2-methylhex-4-en-3-yl)-1-(methylideneamino)deca-1,7-dien-2-amine
CID 123570591
1-(6-methylheptyl)-3-methylidene-5-(4-methylpentyl)-2H-pyrrole
CID 123587860
But-1-enyl-[4-ethyl-5-(5-methylcyclohexa-1,3-dien-1-yl)-3-[1-(methylideneamino)ethylidene]hexa-1,5-dienyl]-methylideneazanium
CID 123817648
(2,8-Diethyl-7-methyltrideca-2,3,4,6-tetraenyl)-ethyl-methyl-(5-methylhepta-1,5-dienyl)azanium
CID 123897424
N,6-dimethyl-N-[1-(4-methylidenecyclohexa-1,5-dien-1-yl)ethenyl]nonan-4-amine
CID 132039695
5-cyclohexa-1,3-dien-1-yl-N-[(1E,3E)-4-cyclohexa-1,5-dien-1-ylhexa-1,3,5-trienyl]-N-prop-2-enylhex-1-en-2-amine
CID 132124145
2-[3-[(1Z)-buta-1,3-dienyl]-4-ethenylcyclohex-3-en-1-yl]-4-ethenyl-3-ethyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrole
CID 134188176
N-ethyl-6-[6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-3-methyl-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]heptan-1-amine
CID 135228935
2-methyl-5-methylidene-1-(4-methylundecyl)-2H-pyrrole
CID 135256954
4-[(2E)-2-(2,3-diethyl-4,4-dimethylcyclopent-2-en-1-ylidene)ethyl]-N-ethenyl-N-methylhept-1-en-2-amine
CID 137428042

Frequently Asked Questions

What is the IUPAC name of ethyl-[3-ethyl-2-methyl-4-[[1-(4-methyl-3,6-dipropyldodeca-1,4-dienyl)-5-methylidene-2-pentan-3-yl-4-pentan-2-ylidenepyrrol-3-yl]methyl]hept-3-enyl]-methylideneazanium?
The IUPAC name of ethyl-[3-ethyl-2-methyl-4-[[1-(4-methyl-3,6-dipropyldodeca-1,4-dienyl)-5-methylidene-2-pentan-3-yl-4-pentan-2-ylidenepyrrol-3-yl]methyl]hept-3-enyl]-methylideneazanium (CID 123992854) is ethyl-[3-ethyl-2-methyl-4-[[1-(4-methyl-3,6-dipropyldodeca-1,4-dienyl)-5-methylidene-2-pentan-3-yl-4-pentan-2-ylidenepyrrol-3-yl]methyl]hept-3-enyl]-methylideneazanium.
What is the SMILES notation for ethyl-[3-ethyl-2-methyl-4-[[1-(4-methyl-3,6-dipropyldodeca-1,4-dienyl)-5-methylidene-2-pentan-3-yl-4-pentan-2-ylidenepyrrol-3-yl]methyl]hept-3-enyl]-methylideneazanium?
The canonical SMILES for ethyl-[3-ethyl-2-methyl-4-[[1-(4-methyl-3,6-dipropyldodeca-1,4-dienyl)-5-methylidene-2-pentan-3-yl-4-pentan-2-ylidenepyrrol-3-yl]methyl]hept-3-enyl]-methylideneazanium is C=c1c(=C(C)CCC)c(CC(CCC)=C(CC)C(C)C[N+](=C)CC)c(C(CC)CC)n1C=CC(CCC)C(C)=CC(CCC)CCCCCC.
What is the InChIKey of ethyl-[3-ethyl-2-methyl-4-[[1-(4-methyl-3,6-dipropyldodeca-1,4-dienyl)-5-methylidene-2-pentan-3-yl-4-pentan-2-ylidenepyrrol-3-yl]methyl]hept-3-enyl]-methylideneazanium?
The InChIKey is ADNOPPWBCVDEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H85N2/c1-15-24-25-26-31-41(28-17-3)34-38(11)43(29-18-4)32-33-50-40(13)47(37(10)27-16-2)46(48(50)42(20-6)21-7)35-44(30-19-5)45(22-8)39(12)36-49(14)23-9/h32-34,39,41-43H,13-31,35-36H2,1-12H3/q+1.
What are the key properties of ethyl-[3-ethyl-2-methyl-4-[[1-(4-methyl-3,6-dipropyldodeca-1,4-dienyl)-5-methylidene-2-pentan-3-yl-4-pentan-2-ylidenepyrrol-3-yl]methyl]hept-3-enyl]-methylideneazanium?
ethyl-[3-ethyl-2-methyl-4-[[1-(4-methyl-3,6-dipropyldodeca-1,4-dienyl)-5-methylidene-2-pentan-3-yl-4-pentan-2-ylidenepyrrol-3-yl]methyl]hept-3-enyl]-methylideneazanium has a molecular weight of 690.22 g/mol, XLogP of 13.41, 27 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[3-ethyl-2-methyl-4-[[1-(4-methyl-3,6-dipropyldodeca-1,4-dienyl)-5-methylidene-2-pentan-3-yl-4-pentan-2-ylidenepyrrol-3-yl]methyl]hept-3-enyl]-methylideneazanium is sourced from PubChem (CID 123992854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).