2-(dimethylamino)ethyl-methyl-[(2E,6E)-2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium

C37H49N4+ — CID 123492892

IUPAC2-(dimethylamino)ethyl-methyl-[(2E,6E)-2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium
SMILESCN(C)CC/[N+](C)=C1\C(=C\C=C2N(C)c3ccccc3C2(C)C)\CCC\C1=C/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C37H49N4/c1-36(2)29-17-10-12-19-31(29)40(8)33(36)23-21-27-15-14-16-28(35(27)39(7)26-25-38(5)6)22-24-34-37(3,4)30-18-11-13-20-32(30)41(34)9/h10-13,17-24H,14-16,25-26H2,1-9H3/q+1
InChIKeyCNWHYUUKLBVFHR-UHFFFAOYSA-N
MW549.83 g/mol
LogP7.29
Rot. Bonds5

About 2-(dimethylamino)ethyl-methyl-[(2E,6E)-2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium

2-(dimethylamino)ethyl-methyl-[(2E,6E)-2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium (PubChem CID 123492892) has the molecular formula C37H49N4+ and a molecular weight of 549.83 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl-methyl-[(2E,6E)-2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium.

Molecular Properties

Compound Name2-(dimethylamino)ethyl-methyl-[(2E,6E)-2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium
PubChem CID123492892
Molecular FormulaC37H49N4+
Molecular Weight549.83 g/mol
Exact Mass549.40
IUPAC Name2-(dimethylamino)ethyl-methyl-[(2E,6E)-2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium
SMILESCN(C)CC/[N+](C)=C1\C(=C\C=C2N(C)c3ccccc3C2(C)C)\CCC\C1=C/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C37H49N4/c1-36(2)29-17-10-12-19-31(29)40(8)33(36)23-21-27-15-14-16-28(35(27)39(7)26-25-38(5)6)22-24-34-37(3,4)30-18-11-13-20-32(30)41(34)9/h10-13,17-24H,14-16,25-26H2,1-9H3/q+1
InChIKeyCNWHYUUKLBVFHR-UHFFFAOYSA-N
XLogP7.29
TPSA12.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.83
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[(2E,6E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium tetrafluoroborate
CID 154726459
[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium
CID 158701698
diphenyl-[(2E,5E)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
CID 76844547
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium
CID 159451154
(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]indole
CID 163463356
(2E,5Z)-2-(dimethylaminomethylidene)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one
CID 44669416
(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(4-phenylpiperazin-1-ium-1-ylidene)-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]indole
CID 159607788
dimethyl-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]azanium
CID 18526952
benzenesulfonyl-[[4-[[benzenesulfonyl-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azaniumyl]methyl]phenyl]methyl]-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
CID 59189315
(2E)-2-[2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
CID 91870467
(2Z)-2-[(2E)-2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
CID 171138355

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl-methyl-[(2E,6E)-2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium?
The IUPAC name of 2-(dimethylamino)ethyl-methyl-[(2E,6E)-2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium (CID 123492892) is 2-(dimethylamino)ethyl-methyl-[(2E,6E)-2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium.
What is the SMILES notation for 2-(dimethylamino)ethyl-methyl-[(2E,6E)-2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium?
The canonical SMILES for 2-(dimethylamino)ethyl-methyl-[(2E,6E)-2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium is CN(C)CC/[N+](C)=C1\C(=C\C=C2N(C)c3ccccc3C2(C)C)\CCC\C1=C/C=C1/N(C)c2ccccc2C1(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl-methyl-[(2E,6E)-2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium?
The InChIKey is CNWHYUUKLBVFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N4/c1-36(2)29-17-10-12-19-31(29)40(8)33(36)23-21-27-15-14-16-28(35(27)39(7)26-25-38(5)6)22-24-34-37(3,4)30-18-11-13-20-32(30)41(34)9/h10-13,17-24H,14-16,25-26H2,1-9H3/q+1.
What are the key properties of 2-(dimethylamino)ethyl-methyl-[(2E,6E)-2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium?
2-(dimethylamino)ethyl-methyl-[(2E,6E)-2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium has a molecular weight of 549.83 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl-methyl-[(2E,6E)-2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium is sourced from PubChem (CID 123492892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).