(2E,3E)-2,3-bis[1-amino-2-(2-methylphenyl)dodecylidene]butanedinitrile

C42H62N4 — CID 59922571

IUPAC(2E,3E)-2,3-bis[1-amino-2-(2-methylphenyl)dodecylidene]butanedinitrile
SMILESCCCCCCCCCCC(/C(N)=C(C#N)/C(C#N)=C(\N)C(CCCCCCCCCC)c1ccccc1C)c1ccccc1C
InChIInChI=1S/C42H62N4/c1-5-7-9-11-13-15-17-19-29-37(35-27-23-21-25-33(35)3)41(45)39(31-43)40(32-44)42(46)38(36-28-24-22-26-34(36)4)30-20-18-16-14-12-10-8-6-2/h21-28,37-38H,5-20,29-30,45-46H2,1-4H3/b41-39-,42-40-
InChIKeyJLSRKQNTPNSBDA-FSVNFQGMSA-N
MW622.99 g/mol
LogP11.71
Rot. Bonds23

About (2E,3E)-2,3-bis[1-amino-2-(2-methylphenyl)dodecylidene]butanedinitrile

(2E,3E)-2,3-bis[1-amino-2-(2-methylphenyl)dodecylidene]butanedinitrile (PubChem CID 59922571) has the molecular formula C42H62N4 and a molecular weight of 622.99 g/mol. Its IUPAC name is (2E,3E)-2,3-bis[1-amino-2-(2-methylphenyl)dodecylidene]butanedinitrile.

Molecular Properties

Compound Name(2E,3E)-2,3-bis[1-amino-2-(2-methylphenyl)dodecylidene]butanedinitrile
PubChem CID59922571
Molecular FormulaC42H62N4
Molecular Weight622.99 g/mol
Exact Mass622.50
IUPAC Name(2E,3E)-2,3-bis[1-amino-2-(2-methylphenyl)dodecylidene]butanedinitrile
SMILESCCCCCCCCCCC(/C(N)=C(C#N)/C(C#N)=C(\N)C(CCCCCCCCCC)c1ccccc1C)c1ccccc1C
InChIInChI=1S/C42H62N4/c1-5-7-9-11-13-15-17-19-29-37(35-27-23-21-25-33(35)3)41(45)39(31-43)40(32-44)42(46)38(36-28-24-22-26-34(36)4)30-20-18-16-14-12-10-8-6-2/h21-28,37-38H,5-20,29-30,45-46H2,1-4H3/b41-39-,42-40-
InChIKeyJLSRKQNTPNSBDA-FSVNFQGMSA-N
XLogP11.71
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.99
LogP ≤ 511.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-[2-(2-methylphenyl)dodecylidene]hydroxylamine
CID 173391188
N-[1-(2-methylphenyl)ethyl]octan-2-amine
CID 43129972
N-[1-(2-methylphenyl)ethyl]nonan-2-amine
CID 43129973
1-(1-chlorooctan-2-yl)-2-methylbenzene
CID 79419086

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-2,3-bis[1-amino-2-(2-methylphenyl)dodecylidene]butanedinitrile?
The IUPAC name of (2E,3E)-2,3-bis[1-amino-2-(2-methylphenyl)dodecylidene]butanedinitrile (CID 59922571) is (2E,3E)-2,3-bis[1-amino-2-(2-methylphenyl)dodecylidene]butanedinitrile.
What is the SMILES notation for (2E,3E)-2,3-bis[1-amino-2-(2-methylphenyl)dodecylidene]butanedinitrile?
The canonical SMILES for (2E,3E)-2,3-bis[1-amino-2-(2-methylphenyl)dodecylidene]butanedinitrile is CCCCCCCCCCC(/C(N)=C(C#N)/C(C#N)=C(\N)C(CCCCCCCCCC)c1ccccc1C)c1ccccc1C.
What is the InChIKey of (2E,3E)-2,3-bis[1-amino-2-(2-methylphenyl)dodecylidene]butanedinitrile?
The InChIKey is JLSRKQNTPNSBDA-FSVNFQGMSA-N. The full InChI is InChI=1S/C42H62N4/c1-5-7-9-11-13-15-17-19-29-37(35-27-23-21-25-33(35)3)41(45)39(31-43)40(32-44)42(46)38(36-28-24-22-26-34(36)4)30-20-18-16-14-12-10-8-6-2/h21-28,37-38H,5-20,29-30,45-46H2,1-4H3/b41-39-,42-40-.
What are the key properties of (2E,3E)-2,3-bis[1-amino-2-(2-methylphenyl)dodecylidene]butanedinitrile?
(2E,3E)-2,3-bis[1-amino-2-(2-methylphenyl)dodecylidene]butanedinitrile has a molecular weight of 622.99 g/mol, XLogP of 11.71, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-2,3-bis[1-amino-2-(2-methylphenyl)dodecylidene]butanedinitrile is sourced from PubChem (CID 59922571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).