[2-[(4-amino-3-methylcyclohexa-2,4-dien-1-ylidene)amino]-4-methyl-5-[6-[[4-[4-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]phenyl]-methylidene-prop-1-en-2-ylazanium;[5-amino-4-methyl-2-(methylideneamino)phenyl]-prop-1-en-2-ylazanium

C62H82N10O2+2 — CID 145241047

IUPAC[2-[(4-amino-3-methylcyclohexa-2,4-dien-1-ylidene)amino]-4-methyl-5-[6-[[4-[4-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]phenyl]-methylidene-prop-1-en-2-ylazanium;[5-amino-4-methyl-2-(methylideneamino)phenyl]-prop-1-en-2-ylazanium
SMILESC=C(C)[N+](=C)c1cc(NCCCCCCNC(=O)c2ccc(-c3ccc(C(=O)NCCCCCCNC4=CCCC=C4C)cc3)cc2)c(C)cc1/N=C1/C=C(C)C(N)=CC1.C=Nc1cc(C)c(N)cc1[NH2+]C(=C)C
InChIInChI=1S/C51H65N7O2.C11H15N3/c1-36(2)58(6)49-35-47(39(5)34-48(49)57-44-27-28-45(52)38(4)33-44)54-30-14-8-10-16-32-56-51(60)43-25-21-41(22-26-43)40-19-23-42(24-20-40)50(59)55-31-15-9-7-13-29-53-46-18-12-11-17-37(46)3;1-7(2)14-11-6-9(12)8(3)5-10(11)13-4/h17-26,28,33-35,53-54H,1,6-16,27,29-32,52H2,2-5H3,(H-,55,56,59,60);5-6,14H,1,4,12H2,2-3H3/p+2/b57-44+;
InChIKeyVRAGEYSEHCEVQA-RHELKQCSSA-P
MW999.41 g/mol
LogP12.35
Rot. Bonds25

About [2-[(4-amino-3-methylcyclohexa-2,4-dien-1-ylidene)amino]-4-methyl-5-[6-[[4-[4-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]phenyl]-methylidene-prop-1-en-2-ylazanium;[5-amino-4-methyl-2-(methylideneamino)phenyl]-prop-1-en-2-ylazanium

[2-[(4-amino-3-methylcyclohexa-2,4-dien-1-ylidene)amino]-4-methyl-5-[6-[[4-[4-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]phenyl]-methylidene-prop-1-en-2-ylazanium;[5-amino-4-methyl-2-(methylideneamino)phenyl]-prop-1-en-2-ylazanium (PubChem CID 145241047) has the molecular formula C62H82N10O2+2 and a molecular weight of 999.41 g/mol. Its IUPAC name is [2-[(4-amino-3-methylcyclohexa-2,4-dien-1-ylidene)amino]-4-methyl-5-[6-[[4-[4-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]phenyl]-methylidene-prop-1-en-2-ylazanium;[5-amino-4-methyl-2-(methylideneamino)phenyl]-prop-1-en-2-ylazanium.

Molecular Properties

Compound Name[2-[(4-amino-3-methylcyclohexa-2,4-dien-1-ylidene)amino]-4-methyl-5-[6-[[4-[4-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]phenyl]-methylidene-prop-1-en-2-ylazanium;[5-amino-4-methyl-2-(methylideneamino)phenyl]-prop-1-en-2-ylazanium
PubChem CID145241047
Molecular FormulaC62H82N10O2+2
Molecular Weight999.41 g/mol
Exact Mass998.66
IUPAC Name[2-[(4-amino-3-methylcyclohexa-2,4-dien-1-ylidene)amino]-4-methyl-5-[6-[[4-[4-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]phenyl]-methylidene-prop-1-en-2-ylazanium;[5-amino-4-methyl-2-(methylideneamino)phenyl]-prop-1-en-2-ylazanium
SMILESC=C(C)[N+](=C)c1cc(NCCCCCCNC(=O)c2ccc(-c3ccc(C(=O)NCCCCCCNC4=CCCC=C4C)cc3)cc2)c(C)cc1/N=C1/C=C(C)C(N)=CC1.C=Nc1cc(C)c(N)cc1[NH2+]C(=C)C
InChIInChI=1S/C51H65N7O2.C11H15N3/c1-36(2)58(6)49-35-47(39(5)34-48(49)57-44-27-28-45(52)38(4)33-44)54-30-14-8-10-16-32-56-51(60)43-25-21-41(22-26-43)40-19-23-42(24-20-40)50(59)55-31-15-9-7-13-29-53-46-18-12-11-17-37(46)3;1-7(2)14-11-6-9(12)8(3)5-10(11)13-4/h17-26,28,33-35,53-54H,1,6-16,27,29-32,52H2,2-5H3,(H-,55,56,59,60);5-6,14H,1,4,12H2,2-3H3/p+2/b57-44+;
InChIKeyVRAGEYSEHCEVQA-RHELKQCSSA-P
XLogP12.35
TPSA178.64 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.41
LogP ≤ 512.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[(4-amino-3-methylcyclohexa-2,4-dien-1-ylidene)amino]-4-methyl-5-[6-[[4-[4-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]phenyl]-methylidene-prop-1-en-2-ylazanium;[5-amino-4-methyl-2-(methylideneamino)phenyl]-prop-1-en-2-ylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-amino-3-methylcyclohexa-2,4-dien-1-ylidene)amino]-4-methyl-5-[6-[[4-[4-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]phenyl]-methylidene-prop-1-en-2-ylazanium;[5-amino-4-methyl-2-(methylideneamino)phenyl]-prop-1-en-2-ylazanium?
The IUPAC name of [2-[(4-amino-3-methylcyclohexa-2,4-dien-1-ylidene)amino]-4-methyl-5-[6-[[4-[4-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]phenyl]-methylidene-prop-1-en-2-ylazanium;[5-amino-4-methyl-2-(methylideneamino)phenyl]-prop-1-en-2-ylazanium (CID 145241047) is [2-[(4-amino-3-methylcyclohexa-2,4-dien-1-ylidene)amino]-4-methyl-5-[6-[[4-[4-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]phenyl]-methylidene-prop-1-en-2-ylazanium;[5-amino-4-methyl-2-(methylideneamino)phenyl]-prop-1-en-2-ylazanium.
What is the SMILES notation for [2-[(4-amino-3-methylcyclohexa-2,4-dien-1-ylidene)amino]-4-methyl-5-[6-[[4-[4-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]phenyl]-methylidene-prop-1-en-2-ylazanium;[5-amino-4-methyl-2-(methylideneamino)phenyl]-prop-1-en-2-ylazanium?
The canonical SMILES for [2-[(4-amino-3-methylcyclohexa-2,4-dien-1-ylidene)amino]-4-methyl-5-[6-[[4-[4-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]phenyl]-methylidene-prop-1-en-2-ylazanium;[5-amino-4-methyl-2-(methylideneamino)phenyl]-prop-1-en-2-ylazanium is C=C(C)[N+](=C)c1cc(NCCCCCCNC(=O)c2ccc(-c3ccc(C(=O)NCCCCCCNC4=CCCC=C4C)cc3)cc2)c(C)cc1/N=C1/C=C(C)C(N)=CC1.C=Nc1cc(C)c(N)cc1[NH2+]C(=C)C.
What is the InChIKey of [2-[(4-amino-3-methylcyclohexa-2,4-dien-1-ylidene)amino]-4-methyl-5-[6-[[4-[4-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]phenyl]-methylidene-prop-1-en-2-ylazanium;[5-amino-4-methyl-2-(methylideneamino)phenyl]-prop-1-en-2-ylazanium?
The InChIKey is VRAGEYSEHCEVQA-RHELKQCSSA-P. The full InChI is InChI=1S/C51H65N7O2.C11H15N3/c1-36(2)58(6)49-35-47(39(5)34-48(49)57-44-27-28-45(52)38(4)33-44)54-30-14-8-10-16-32-56-51(60)43-25-21-41(22-26-43)40-19-23-42(24-20-40)50(59)55-31-15-9-7-13-29-53-46-18-12-11-17-37(46)3;1-7(2)14-11-6-9(12)8(3)5-10(11)13-4/h17-26,28,33-35,53-54H,1,6-16,27,29-32,52H2,2-5H3,(H-,55,56,59,60);5-6,14H,1,4,12H2,2-3H3/p+2/b57-44+;.
What are the key properties of [2-[(4-amino-3-methylcyclohexa-2,4-dien-1-ylidene)amino]-4-methyl-5-[6-[[4-[4-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]phenyl]-methylidene-prop-1-en-2-ylazanium;[5-amino-4-methyl-2-(methylideneamino)phenyl]-prop-1-en-2-ylazanium?
[2-[(4-amino-3-methylcyclohexa-2,4-dien-1-ylidene)amino]-4-methyl-5-[6-[[4-[4-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]phenyl]-methylidene-prop-1-en-2-ylazanium;[5-amino-4-methyl-2-(methylideneamino)phenyl]-prop-1-en-2-ylazanium has a molecular weight of 999.41 g/mol, XLogP of 12.35, 25 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-amino-3-methylcyclohexa-2,4-dien-1-ylidene)amino]-4-methyl-5-[6-[[4-[4-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]phenyl]-methylidene-prop-1-en-2-ylazanium;[5-amino-4-methyl-2-(methylideneamino)phenyl]-prop-1-en-2-ylazanium is sourced from PubChem (CID 145241047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).