2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine;ethane

C45H51N3+2 — CID 90879693

IUPAC2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine;ethane
SMILESCC.CC.Cc1ccc2c(c1)Cc1cc(C)ccc1N2Cc1ccc(C[N+]2=C(CC3=[N+](C)c4ccccc4C3)Cc3ccccc32)cc1
InChIInChI=1S/C41H39N3.2C2H6/c1-28-12-18-40-34(20-28)22-35-21-29(2)13-19-41(35)44(40)27-31-16-14-30(15-17-31)26-43-37(24-33-9-5-7-11-39(33)43)25-36-23-32-8-4-6-10-38(32)42(36)3;2*1-2/h4-21H,22-27H2,1-3H3;2*1-2H3/q+2;;
InChIKeyFXSFQUKNSVZFPM-UHFFFAOYSA-N
MW633.92 g/mol
LogP10.80
Rot. Bonds6

About 2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine;ethane

2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine;ethane (PubChem CID 90879693) has the molecular formula C45H51N3+2 and a molecular weight of 633.92 g/mol. Its IUPAC name is 2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine;ethane.

Molecular Properties

Compound Name2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine;ethane
PubChem CID90879693
Molecular FormulaC45H51N3+2
Molecular Weight633.92 g/mol
Exact Mass633.41
IUPAC Name2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine;ethane
SMILESCC.CC.Cc1ccc2c(c1)Cc1cc(C)ccc1N2Cc1ccc(C[N+]2=C(CC3=[N+](C)c4ccccc4C3)Cc3ccccc32)cc1
InChIInChI=1S/C41H39N3.2C2H6/c1-28-12-18-40-34(20-28)22-35-21-29(2)13-19-41(35)44(40)27-31-16-14-30(15-17-31)26-43-37(24-33-9-5-7-11-39(33)43)25-36-23-32-8-4-6-10-38(32)42(36)3;2*1-2/h4-21H,22-27H2,1-3H3;2*1-2H3/q+2;;
InChIKeyFXSFQUKNSVZFPM-UHFFFAOYSA-N
XLogP10.80
TPSA9.26 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.92
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine;ethane with MolForge

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Related Compounds

2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine
CID 18721022
ethane;(E)-1-methyl-N-[(Z)-[1-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-3H-indol-2-ylidene]amino]-3H-indol-2-imine
CID 90988025
10-[[4-[[2-[[1-[[4-[(2,7-dimethyl-9H-acridin-10-yl)methyl]phenyl]methyl]-3H-indol-1-ium-2-yl]methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-2,7-dimethyl-9H-acridine;10-[[4-[[4-[[1-[[4-[(2,7-dimethyl-9H-acridin-10-yl)methyl]phenyl]methyl]-2,3,6-trimethylpyridin-1-ium-4-yl]methyl]-2,3,6-trimethylpyridin-1-ium-1-yl]methyl]phenyl]methyl]-2,7-dimethyl-9H-acridine;ethane;(Z)-1-methyl-N-[(E)-[1-[[4-[[2,3,6-trimethyl-4-[[2,3,6-trimethyl-1-[[4-[[(2Z)-2-[(Z)-(1-methyl-3H-indol-2-ylidene)hydrazinylidene]-3H-indol-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-3H-indol-2-ylidene]amino]-3H-indol-2-imine
CID 172962120
ethane;1-methyl-2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium
CID 90903727
2-[(1-benzyl-2,3-dihydroindol-2-yl)methyl]-1-methyl-3H-indol-1-ium;1-benzyl-2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium;bis(1-benzyl-2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium);ethane;bis(10-ethyl-2,7-dimethyl-9H-acridine);bis((Z)-N-[(E)-(1-ethyl-3H-indol-2-ylidene)amino]-1-methyl-3H-indol-2-imine);methane
CID 172963858
1-[(4-methylphenyl)methyl]-3H-indol-2-one
CID 82083873
(E)-1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-[(E)-[1-[[4-[[2,3,6-trimethyl-4-[(1,2,3,6-tetramethylpyridin-1-ium-4-yl)methyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-3H-indol-2-ylidene]amino]-3H-indol-2-imine
CID 91105500
N,N-dimethylmethanamine;2,7,10-trimethyl-9H-acridine
CID 162173343
2-methyl-7,12-dihydrobenzo[a]anthracene
CID 23624934
1-benzyl-2-oxo-3H-indole-5-carboxamide
CID 122479775
(2Z)-2-[3-(1,5-dimethyl-3H-indol-1-ium-2-yl)prop-2-enylidene]-1,5-dimethyl-3H-indole
CID 88871482
2-(5-methyl-2-oxo-3H-indol-1-yl)acetaldehyde
CID 142946581

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine;ethane?
The IUPAC name of 2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine;ethane (CID 90879693) is 2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine;ethane.
What is the SMILES notation for 2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine;ethane?
The canonical SMILES for 2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine;ethane is CC.CC.Cc1ccc2c(c1)Cc1cc(C)ccc1N2Cc1ccc(C[N+]2=C(CC3=[N+](C)c4ccccc4C3)Cc3ccccc32)cc1.
What is the InChIKey of 2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine;ethane?
The InChIKey is FXSFQUKNSVZFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N3.2C2H6/c1-28-12-18-40-34(20-28)22-35-21-29(2)13-19-41(35)44(40)27-31-16-14-30(15-17-31)26-43-37(24-33-9-5-7-11-39(33)43)25-36-23-32-8-4-6-10-38(32)42(36)3;2*1-2/h4-21H,22-27H2,1-3H3;2*1-2H3/q+2;;.
What are the key properties of 2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine;ethane?
2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine;ethane has a molecular weight of 633.92 g/mol, XLogP of 10.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine;ethane is sourced from PubChem (CID 90879693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).