(5Z,7Z)-2-tert-butylsulfanyl-N,14,14-trimethyl-13-methylidenepentadeca-5,7-dien-5-amine;ethenylcyclopropane;3-methylbut-1-ene;1-methyl-4-methylidene-2-propylcyclohexane

C44H81NS — CID 143683662

IUPAC(5Z,7Z)-2-tert-butylsulfanyl-N,14,14-trimethyl-13-methylidenepentadeca-5,7-dien-5-amine;ethenylcyclopropane;3-methylbut-1-ene;1-methyl-4-methylidene-2-propylcyclohexane
SMILESC=C(CCCC/C=C\C=C(\CCC(C)SC(C)(C)C)NC)C(C)(C)C.C=C1CCC(C)C(CCC)C1.C=CC(C)C.C=CC1CC1
InChIInChI=1S/C23H43NS.C11H20.C5H8.C5H10/c1-19(22(3,4)5)15-13-11-10-12-14-16-21(24-9)18-17-20(2)25-23(6,7)8;1-4-5-11-8-9(2)6-7-10(11)3;1-2-5-3-4-5;1-4-5(2)3/h12,14,16,20,24H,1,10-11,13,15,17-18H2,2-9H3;10-11H,2,4-8H2,1,3H3;2,5H,1,3-4H2;4-5H,1H2,2-3H3/b14-12-,21-16-;;;
InChIKeyRCMIOVFDMPSBDB-YRJGYXTASA-N
MW656.21 g/mol
LogP14.70
Rot. Bonds15

About (5Z,7Z)-2-tert-butylsulfanyl-N,14,14-trimethyl-13-methylidenepentadeca-5,7-dien-5-amine;ethenylcyclopropane;3-methylbut-1-ene;1-methyl-4-methylidene-2-propylcyclohexane

(5Z,7Z)-2-tert-butylsulfanyl-N,14,14-trimethyl-13-methylidenepentadeca-5,7-dien-5-amine;ethenylcyclopropane;3-methylbut-1-ene;1-methyl-4-methylidene-2-propylcyclohexane (PubChem CID 143683662) has the molecular formula C44H81NS and a molecular weight of 656.21 g/mol. Its IUPAC name is (5Z,7Z)-2-tert-butylsulfanyl-N,14,14-trimethyl-13-methylidenepentadeca-5,7-dien-5-amine;ethenylcyclopropane;3-methylbut-1-ene;1-methyl-4-methylidene-2-propylcyclohexane.

Molecular Properties

Compound Name(5Z,7Z)-2-tert-butylsulfanyl-N,14,14-trimethyl-13-methylidenepentadeca-5,7-dien-5-amine;ethenylcyclopropane;3-methylbut-1-ene;1-methyl-4-methylidene-2-propylcyclohexane
PubChem CID143683662
Molecular FormulaC44H81NS
Molecular Weight656.21 g/mol
Exact Mass655.61
IUPAC Name(5Z,7Z)-2-tert-butylsulfanyl-N,14,14-trimethyl-13-methylidenepentadeca-5,7-dien-5-amine;ethenylcyclopropane;3-methylbut-1-ene;1-methyl-4-methylidene-2-propylcyclohexane
SMILESC=C(CCCC/C=C\C=C(\CCC(C)SC(C)(C)C)NC)C(C)(C)C.C=C1CCC(C)C(CCC)C1.C=CC(C)C.C=CC1CC1
InChIInChI=1S/C23H43NS.C11H20.C5H8.C5H10/c1-19(22(3,4)5)15-13-11-10-12-14-16-21(24-9)18-17-20(2)25-23(6,7)8;1-4-5-11-8-9(2)6-7-10(11)3;1-2-5-3-4-5;1-4-5(2)3/h12,14,16,20,24H,1,10-11,13,15,17-18H2,2-9H3;10-11H,2,4-8H2,1,3H3;2,5H,1,3-4H2;4-5H,1H2,2-3H3/b14-12-,21-16-;;;
InChIKeyRCMIOVFDMPSBDB-YRJGYXTASA-N
XLogP14.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.21
LogP ≤ 514.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5Z,7Z)-2-tert-butylsulfanyl-N,14,14-trimethyl-13-methylidenepentadeca-5,7-dien-5-amine;ethenylcyclopropane;3-methylbut-1-ene;1-methyl-4-methylidene-2-propylcyclohexane with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[5-cyclopropyl-5-(6-ethylcyclohexa-1,3-dien-1-yl)heptyl]sulfanylhexyl]-1-cyclopropylidene-4,4-dimethylpentan-1-amine
CID 137428852
5-methyl-3-(1-methylcyclohexa-2,4-dien-1-yl)-N-(3-propylsulfanylpropyl)hex-1-en-2-amine
CID 142041275
(5Z,7Z)-2-tert-butylsulfanyl-N,14,14-trimethyl-13-methylidenepentadeca-5,7-dien-5-amine
CID 143683663

Frequently Asked Questions

What is the IUPAC name of (5Z,7Z)-2-tert-butylsulfanyl-N,14,14-trimethyl-13-methylidenepentadeca-5,7-dien-5-amine;ethenylcyclopropane;3-methylbut-1-ene;1-methyl-4-methylidene-2-propylcyclohexane?
The IUPAC name of (5Z,7Z)-2-tert-butylsulfanyl-N,14,14-trimethyl-13-methylidenepentadeca-5,7-dien-5-amine;ethenylcyclopropane;3-methylbut-1-ene;1-methyl-4-methylidene-2-propylcyclohexane (CID 143683662) is (5Z,7Z)-2-tert-butylsulfanyl-N,14,14-trimethyl-13-methylidenepentadeca-5,7-dien-5-amine;ethenylcyclopropane;3-methylbut-1-ene;1-methyl-4-methylidene-2-propylcyclohexane.
What is the SMILES notation for (5Z,7Z)-2-tert-butylsulfanyl-N,14,14-trimethyl-13-methylidenepentadeca-5,7-dien-5-amine;ethenylcyclopropane;3-methylbut-1-ene;1-methyl-4-methylidene-2-propylcyclohexane?
The canonical SMILES for (5Z,7Z)-2-tert-butylsulfanyl-N,14,14-trimethyl-13-methylidenepentadeca-5,7-dien-5-amine;ethenylcyclopropane;3-methylbut-1-ene;1-methyl-4-methylidene-2-propylcyclohexane is C=C(CCCC/C=C\C=C(\CCC(C)SC(C)(C)C)NC)C(C)(C)C.C=C1CCC(C)C(CCC)C1.C=CC(C)C.C=CC1CC1.
What is the InChIKey of (5Z,7Z)-2-tert-butylsulfanyl-N,14,14-trimethyl-13-methylidenepentadeca-5,7-dien-5-amine;ethenylcyclopropane;3-methylbut-1-ene;1-methyl-4-methylidene-2-propylcyclohexane?
The InChIKey is RCMIOVFDMPSBDB-YRJGYXTASA-N. The full InChI is InChI=1S/C23H43NS.C11H20.C5H8.C5H10/c1-19(22(3,4)5)15-13-11-10-12-14-16-21(24-9)18-17-20(2)25-23(6,7)8;1-4-5-11-8-9(2)6-7-10(11)3;1-2-5-3-4-5;1-4-5(2)3/h12,14,16,20,24H,1,10-11,13,15,17-18H2,2-9H3;10-11H,2,4-8H2,1,3H3;2,5H,1,3-4H2;4-5H,1H2,2-3H3/b14-12-,21-16-;;;.
What are the key properties of (5Z,7Z)-2-tert-butylsulfanyl-N,14,14-trimethyl-13-methylidenepentadeca-5,7-dien-5-amine;ethenylcyclopropane;3-methylbut-1-ene;1-methyl-4-methylidene-2-propylcyclohexane?
(5Z,7Z)-2-tert-butylsulfanyl-N,14,14-trimethyl-13-methylidenepentadeca-5,7-dien-5-amine;ethenylcyclopropane;3-methylbut-1-ene;1-methyl-4-methylidene-2-propylcyclohexane has a molecular weight of 656.21 g/mol, XLogP of 14.70, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7Z)-2-tert-butylsulfanyl-N,14,14-trimethyl-13-methylidenepentadeca-5,7-dien-5-amine;ethenylcyclopropane;3-methylbut-1-ene;1-methyl-4-methylidene-2-propylcyclohexane is sourced from PubChem (CID 143683662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).