[1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidin-3-yl]methanol

C42H40N3O2+ — CID 21340319

IUPAC[1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidin-3-yl]methanol
SMILESOCC1CCCN(Cc2ccccc2-c2c3cc/c(=[N+]4/CCc5ccccc54)cc-3oc3cc(N4CCc5ccccc54)ccc23)C1
InChIInChI=1S/C42H40N3O2/c46-28-29-8-7-21-43(26-29)27-32-11-1-4-12-35(32)42-36-17-15-33(44-22-19-30-9-2-5-13-38(30)44)24-40(36)47-41-25-34(16-18-37(41)42)45-23-20-31-10-3-6-14-39(31)45/h1-6,9-18,24-25,29,46H,7-8,19-23,26-28H2/q+1
InChIKeyIWNUWKQLKOTZQS-UHFFFAOYSA-N
MW618.80 g/mol
LogP7.76
Rot. Bonds5

About [1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidin-3-yl]methanol

[1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidin-3-yl]methanol (PubChem CID 21340319) has the molecular formula C42H40N3O2+ and a molecular weight of 618.80 g/mol. Its IUPAC name is [1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidin-3-yl]methanol
PubChem CID21340319
Molecular FormulaC42H40N3O2+
Molecular Weight618.80 g/mol
Exact Mass618.31
IUPAC Name[1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidin-3-yl]methanol
SMILESOCC1CCCN(Cc2ccccc2-c2c3cc/c(=[N+]4/CCc5ccccc54)cc-3oc3cc(N4CCc5ccccc54)ccc23)C1
InChIInChI=1S/C42H40N3O2/c46-28-29-8-7-21-43(26-29)27-32-11-1-4-12-35(32)42-36-17-15-33(44-22-19-30-9-2-5-13-38(30)44)24-40(36)47-41-25-34(16-18-37(41)42)45-23-20-31-10-3-6-14-39(31)45/h1-6,9-18,24-25,29,46H,7-8,19-23,26-28H2/q+1
InChIKeyIWNUWKQLKOTZQS-UHFFFAOYSA-N
XLogP7.76
TPSA42.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.80
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidin-3-yl]methanol?
The IUPAC name of [1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidin-3-yl]methanol (CID 21340319) is [1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidin-3-yl]methanol is OCC1CCCN(Cc2ccccc2-c2c3cc/c(=[N+]4/CCc5ccccc54)cc-3oc3cc(N4CCc5ccccc54)ccc23)C1.
What is the InChIKey of [1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidin-3-yl]methanol?
The InChIKey is IWNUWKQLKOTZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N3O2/c46-28-29-8-7-21-43(26-29)27-32-11-1-4-12-35(32)42-36-17-15-33(44-22-19-30-9-2-5-13-38(30)44)24-40(36)47-41-25-34(16-18-37(41)42)45-23-20-31-10-3-6-14-39(31)45/h1-6,9-18,24-25,29,46H,7-8,19-23,26-28H2/q+1.
What are the key properties of [1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidin-3-yl]methanol?
[1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidin-3-yl]methanol has a molecular weight of 618.80 g/mol, XLogP of 7.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidin-3-yl]methanol is sourced from PubChem (CID 21340319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).