1-N'-[(E,10Z)-6-ethyl-8,8,11,13,14-pentamethyl-10-(3-methylbutan-2-ylidene)pentadec-5-en-5-yl]-1-N-[[5-(2-fluoropropan-2-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-1-N-methyl-1-N'-propylethene-1,1-diamine

C44H77FN2 — CID 134256209

IUPAC1-N'-[(E,10Z)-6-ethyl-8,8,11,13,14-pentamethyl-10-(3-methylbutan-2-ylidene)pentadec-5-en-5-yl]-1-N-[[5-(2-fluoropropan-2-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-1-N-methyl-1-N'-propylethene-1,1-diamine
SMILESC=C(N(C)CC1=CCC=C(C(C)(C)F)C=C1)N(CCC)/C(CCCC)=C(\CC)CC(C)(C)C/C(=C(\C)C(C)C)C(C)CC(C)C(C)C
InChIInChI=1S/C44H77FN2/c1-17-20-24-42(47(27-18-2)37(11)46(16)31-38-22-21-23-40(26-25-38)44(14,15)45)39(19-3)29-43(12,13)30-41(36(10)33(6)7)35(9)28-34(8)32(4)5/h22-23,25-26,32-35H,11,17-21,24,27-31H2,1-10,12-16H3/b41-36-,42-39+
InChIKeyYEDLPCMFGKXPDN-MQCILYPASA-N
MW653.11 g/mol
LogP13.61
Rot. Bonds21

About 1-N'-[(E,10Z)-6-ethyl-8,8,11,13,14-pentamethyl-10-(3-methylbutan-2-ylidene)pentadec-5-en-5-yl]-1-N-[[5-(2-fluoropropan-2-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-1-N-methyl-1-N'-propylethene-1,1-diamine

1-N'-[(E,10Z)-6-ethyl-8,8,11,13,14-pentamethyl-10-(3-methylbutan-2-ylidene)pentadec-5-en-5-yl]-1-N-[[5-(2-fluoropropan-2-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-1-N-methyl-1-N'-propylethene-1,1-diamine (PubChem CID 134256209) has the molecular formula C44H77FN2 and a molecular weight of 653.11 g/mol. Its IUPAC name is 1-N'-[(E,10Z)-6-ethyl-8,8,11,13,14-pentamethyl-10-(3-methylbutan-2-ylidene)pentadec-5-en-5-yl]-1-N-[[5-(2-fluoropropan-2-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-1-N-methyl-1-N'-propylethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[(E,10Z)-6-ethyl-8,8,11,13,14-pentamethyl-10-(3-methylbutan-2-ylidene)pentadec-5-en-5-yl]-1-N-[[5-(2-fluoropropan-2-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-1-N-methyl-1-N'-propylethene-1,1-diamine
PubChem CID134256209
Molecular FormulaC44H77FN2
Molecular Weight653.11 g/mol
Exact Mass652.61
IUPAC Name1-N'-[(E,10Z)-6-ethyl-8,8,11,13,14-pentamethyl-10-(3-methylbutan-2-ylidene)pentadec-5-en-5-yl]-1-N-[[5-(2-fluoropropan-2-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-1-N-methyl-1-N'-propylethene-1,1-diamine
SMILESC=C(N(C)CC1=CCC=C(C(C)(C)F)C=C1)N(CCC)/C(CCCC)=C(\CC)CC(C)(C)C/C(=C(\C)C(C)C)C(C)CC(C)C(C)C
InChIInChI=1S/C44H77FN2/c1-17-20-24-42(47(27-18-2)37(11)46(16)31-38-22-21-23-40(26-25-38)44(14,15)45)39(19-3)29-43(12,13)30-41(36(10)33(6)7)35(9)28-34(8)32(4)5/h22-23,25-26,32-35H,11,17-21,24,27-31H2,1-10,12-16H3/b41-36-,42-39+
InChIKeyYEDLPCMFGKXPDN-MQCILYPASA-N
XLogP13.61
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.11
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N'-[(E,10Z)-6-ethyl-8,8,11,13,14-pentamethyl-10-(3-methylbutan-2-ylidene)pentadec-5-en-5-yl]-1-N-[[5-(2-fluoropropan-2-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-1-N-methyl-1-N'-propylethene-1,1-diamine with MolForge

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Related Compounds

N-[(2-butyl-2-ethenyl-4-ethyl-5-fluoro-4-methylcycloheptyl)methyl]-8-ethyl-N-methylbicyclo[3.2.2]nona-1(7),5(9),6-trien-6-amine
CID 123489149
N-[3-ethenyl-2-(3-fluoropentyl)-3-propylheptyl]-4-ethyl-N,3,5-trimethylcyclohexa-1,2,5-trien-1-amine
CID 123490671
N-[2-(4-fluoro-9,9-dimethylcyclononen-1-yl)ethyl]-N,3,5,5,6-pentamethyl-4-(3,7,8-trimethylnonan-2-yl)cyclohexa-1,3-dien-1-amine
CID 124035592
(Z)-1-N-[(4E,6Z)-4-ethyl-3-propyldeca-4,6-dienyl]-1-N'-[(2E,5E,7E)-6-fluorodeca-2,5,7-trienyl]-1-N,1-N'-dimethylprop-1-ene-1,1-diamine
CID 134315682
9-[(5Z,7Z)-5-(1-fluoroethenyl)-2-methylnona-5,7-dien-2-yl]-8-methyl-1-prop-1-en-2-yl-2,3,5,6,7,8-hexahydroimidazo[1,2-a]azepine
CID 166929152
12-[(1Z)-buta-1,3-dienyl]-5-butyl-13-ethenyl-11-methyl-5-[(4Z,6Z)-4-prop-2-enylnona-4,6,8-trienyl]-11-azabicyclo[7.5.0]tetradec-12-ene
CID 173702136
1-[(5R)-3,5-ditert-butylcyclohexa-1,3-dien-1-yl]-3-[(1R,5R)-3,5-ditert-butylcyclohex-2-en-1-yl]-2H-imidazole
CID 145834345

Frequently Asked Questions

What is the IUPAC name of 1-N'-[(E,10Z)-6-ethyl-8,8,11,13,14-pentamethyl-10-(3-methylbutan-2-ylidene)pentadec-5-en-5-yl]-1-N-[[5-(2-fluoropropan-2-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-1-N-methyl-1-N'-propylethene-1,1-diamine?
The IUPAC name of 1-N'-[(E,10Z)-6-ethyl-8,8,11,13,14-pentamethyl-10-(3-methylbutan-2-ylidene)pentadec-5-en-5-yl]-1-N-[[5-(2-fluoropropan-2-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-1-N-methyl-1-N'-propylethene-1,1-diamine (CID 134256209) is 1-N'-[(E,10Z)-6-ethyl-8,8,11,13,14-pentamethyl-10-(3-methylbutan-2-ylidene)pentadec-5-en-5-yl]-1-N-[[5-(2-fluoropropan-2-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-1-N-methyl-1-N'-propylethene-1,1-diamine.
What is the SMILES notation for 1-N'-[(E,10Z)-6-ethyl-8,8,11,13,14-pentamethyl-10-(3-methylbutan-2-ylidene)pentadec-5-en-5-yl]-1-N-[[5-(2-fluoropropan-2-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-1-N-methyl-1-N'-propylethene-1,1-diamine?
The canonical SMILES for 1-N'-[(E,10Z)-6-ethyl-8,8,11,13,14-pentamethyl-10-(3-methylbutan-2-ylidene)pentadec-5-en-5-yl]-1-N-[[5-(2-fluoropropan-2-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-1-N-methyl-1-N'-propylethene-1,1-diamine is C=C(N(C)CC1=CCC=C(C(C)(C)F)C=C1)N(CCC)/C(CCCC)=C(\CC)CC(C)(C)C/C(=C(\C)C(C)C)C(C)CC(C)C(C)C.
What is the InChIKey of 1-N'-[(E,10Z)-6-ethyl-8,8,11,13,14-pentamethyl-10-(3-methylbutan-2-ylidene)pentadec-5-en-5-yl]-1-N-[[5-(2-fluoropropan-2-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-1-N-methyl-1-N'-propylethene-1,1-diamine?
The InChIKey is YEDLPCMFGKXPDN-MQCILYPASA-N. The full InChI is InChI=1S/C44H77FN2/c1-17-20-24-42(47(27-18-2)37(11)46(16)31-38-22-21-23-40(26-25-38)44(14,15)45)39(19-3)29-43(12,13)30-41(36(10)33(6)7)35(9)28-34(8)32(4)5/h22-23,25-26,32-35H,11,17-21,24,27-31H2,1-10,12-16H3/b41-36-,42-39+.
What are the key properties of 1-N'-[(E,10Z)-6-ethyl-8,8,11,13,14-pentamethyl-10-(3-methylbutan-2-ylidene)pentadec-5-en-5-yl]-1-N-[[5-(2-fluoropropan-2-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-1-N-methyl-1-N'-propylethene-1,1-diamine?
1-N'-[(E,10Z)-6-ethyl-8,8,11,13,14-pentamethyl-10-(3-methylbutan-2-ylidene)pentadec-5-en-5-yl]-1-N-[[5-(2-fluoropropan-2-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-1-N-methyl-1-N'-propylethene-1,1-diamine has a molecular weight of 653.11 g/mol, XLogP of 13.61, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(E,10Z)-6-ethyl-8,8,11,13,14-pentamethyl-10-(3-methylbutan-2-ylidene)pentadec-5-en-5-yl]-1-N-[[5-(2-fluoropropan-2-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-1-N-methyl-1-N'-propylethene-1,1-diamine is sourced from PubChem (CID 134256209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).