N-[(E,6E)-4-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-enyl]methanimine

C31H39N3 — CID 122695899

IUPACN-[(E,6E)-4-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-enyl]methanimine
SMILESC=NCCCC(/C=C/C1N(C)c2ccccc2C1(C)C)=C\C=C1\N(C)c2ccccc2C1(C)C
InChIInChI=1S/C31H39N3/c1-30(2)24-14-8-10-16-26(24)33(6)28(30)20-18-23(13-12-22-32-5)19-21-29-31(3,4)25-15-9-11-17-27(25)34(29)7/h8-11,14-21,28H,5,12-13,22H2,1-4,6-7H3/b20-18+,23-19+,29-21+
InChIKeyWNEGYFRXKAORHH-PQRQDRCGSA-N
MW453.67 g/mol
LogP7.06
Rot. Bonds7

About N-[(E,6E)-4-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-enyl]methanimine

N-[(E,6E)-4-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-enyl]methanimine (PubChem CID 122695899) has the molecular formula C31H39N3 and a molecular weight of 453.67 g/mol. Its IUPAC name is N-[(E,6E)-4-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-enyl]methanimine.

Molecular Properties

Compound NameN-[(E,6E)-4-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-enyl]methanimine
PubChem CID122695899
Molecular FormulaC31H39N3
Molecular Weight453.67 g/mol
Exact Mass453.31
IUPAC NameN-[(E,6E)-4-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-enyl]methanimine
SMILESC=NCCCC(/C=C/C1N(C)c2ccccc2C1(C)C)=C\C=C1\N(C)c2ccccc2C1(C)C
InChIInChI=1S/C31H39N3/c1-30(2)24-14-8-10-16-26(24)33(6)28(30)20-18-23(13-12-22-32-5)19-21-29-31(3,4)25-15-9-11-17-27(25)34(29)7/h8-11,14-21,28H,5,12-13,22H2,1-4,6-7H3/b20-18+,23-19+,29-21+
InChIKeyWNEGYFRXKAORHH-PQRQDRCGSA-N
XLogP7.06
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1E,3Z,5E)-3-bromo-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3,3-trimethyl-2H-indole-5-sulfonic acid
CID 175823615
4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-en-1-ol
CID 57351960
(2Z)-2-[(2Z)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
CID 87080259
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
(E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one
CID 44669507
(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole
CID 176780302
(2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 58898863
2-[5-(3,3-dimethyl-1-octadecyl-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole
CID 177252397
(2E,4E,6Z)-2-methyl-6-(1,3,3-trimethylindol-2-ylidene)hexa-2,4-dienal
CID 102091783
2-[(E,4E)-4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]iminopropanedinitrile
CID 5359173
(6Z)-4-hydroxy-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
CID 177433367
(2E,4E,6E,8Z)-4-methyl-8-(1,3,3-trimethylindol-2-ylidene)octa-2,4,6-trienal
CID 102091780

Frequently Asked Questions

What is the IUPAC name of N-[(E,6E)-4-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-enyl]methanimine?
The IUPAC name of N-[(E,6E)-4-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-enyl]methanimine (CID 122695899) is N-[(E,6E)-4-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-enyl]methanimine.
What is the SMILES notation for N-[(E,6E)-4-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-enyl]methanimine?
The canonical SMILES for N-[(E,6E)-4-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-enyl]methanimine is C=NCCCC(/C=C/C1N(C)c2ccccc2C1(C)C)=C\C=C1\N(C)c2ccccc2C1(C)C.
What is the InChIKey of N-[(E,6E)-4-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-enyl]methanimine?
The InChIKey is WNEGYFRXKAORHH-PQRQDRCGSA-N. The full InChI is InChI=1S/C31H39N3/c1-30(2)24-14-8-10-16-26(24)33(6)28(30)20-18-23(13-12-22-32-5)19-21-29-31(3,4)25-15-9-11-17-27(25)34(29)7/h8-11,14-21,28H,5,12-13,22H2,1-4,6-7H3/b20-18+,23-19+,29-21+.
What are the key properties of N-[(E,6E)-4-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-enyl]methanimine?
N-[(E,6E)-4-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-enyl]methanimine has a molecular weight of 453.67 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,6E)-4-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-enyl]methanimine is sourced from PubChem (CID 122695899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).