[9-[4-(aminomethyl)-2-methylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(4-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(5-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;trichloride

C85H104Cl3N9O3 — CID 162255010

IUPAC[9-[4-(aminomethyl)-2-methylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(4-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(5-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;trichloride
SMILESCCN(CC)c1ccc2c(-c3cc(N)ccc3C)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccc(CN)cc3C)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccc(N)cc3C)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C29H36N3O.C28H33N3O.C28H34N3O.3ClH/c1-6-31(7-2)22-11-14-25-27(17-22)33-28-18-23(32(8-3)9-4)12-15-26(28)29(25)24-13-10-21(19-30)16-20(24)5;1-6-30(7-2)21-11-14-24-26(17-21)32-27-18-22(31(8-3)9-4)12-15-25(27)28(24)23-13-10-20(29)16-19(23)5;1-6-30(7-2)21-12-14-23-26(17-21)32-27-18-22(31(8-3)9-4)13-15-24(27)28(23)25-16-20(29)11-10-19(25)5;;;/h10-18H,6-9,19,30H2,1-5H3;10-18,29H,6-9H2,1-5H3;10-18H,6-9,29H2,1-5H3;3*1H/q+1;;+1;;;/p-2
InChIKeyCZXSLAIFHVMFCF-UHFFFAOYSA-L
MW1406.19 g/mol
LogP8.15
Rot. Bonds19

About [9-[4-(aminomethyl)-2-methylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(4-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(5-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;trichloride

[9-[4-(aminomethyl)-2-methylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(4-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(5-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;trichloride (PubChem CID 162255010) has the molecular formula C85H104Cl3N9O3 and a molecular weight of 1406.19 g/mol. Its IUPAC name is [9-[4-(aminomethyl)-2-methylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(4-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(5-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;trichloride.

Molecular Properties

Compound Name[9-[4-(aminomethyl)-2-methylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(4-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(5-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;trichloride
PubChem CID162255010
Molecular FormulaC85H104Cl3N9O3
Molecular Weight1406.19 g/mol
Exact Mass1403.73
IUPAC Name[9-[4-(aminomethyl)-2-methylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(4-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(5-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;trichloride
SMILESCCN(CC)c1ccc2c(-c3cc(N)ccc3C)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccc(CN)cc3C)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccc(N)cc3C)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C29H36N3O.C28H33N3O.C28H34N3O.3ClH/c1-6-31(7-2)22-11-14-25-27(17-22)33-28-18-23(32(8-3)9-4)12-15-26(28)29(25)24-13-10-21(19-30)16-20(24)5;1-6-30(7-2)21-11-14-24-26(17-21)32-27-18-22(31(8-3)9-4)12-15-25(27)28(24)23-13-10-20(29)16-19(23)5;1-6-30(7-2)21-12-14-23-26(17-21)32-27-18-22(31(8-3)9-4)13-15-24(27)28(23)25-16-20(29)11-10-19(25)5;;;/h10-18H,6-9,19,30H2,1-5H3;10-18,29H,6-9H2,1-5H3;10-18H,6-9,29H2,1-5H3;3*1H/q+1;;+1;;;/p-2
InChIKeyCZXSLAIFHVMFCF-UHFFFAOYSA-L
XLogP8.15
TPSA136.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001406.19
LogP ≤ 58.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 [9-[4-(aminomethyl)-2-methylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(4-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(5-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;trichloride?
The IUPAC name of [9-[4-(aminomethyl)-2-methylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(4-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(5-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;trichloride (CID 162255010) is [9-[4-(aminomethyl)-2-methylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(4-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(5-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;trichloride.
What is the SMILES notation for [9-[4-(aminomethyl)-2-methylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(4-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(5-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;trichloride?
The canonical SMILES for [9-[4-(aminomethyl)-2-methylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(4-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(5-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;trichloride is CCN(CC)c1ccc2c(-c3cc(N)ccc3C)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccc(CN)cc3C)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccc(N)cc3C)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-].[Cl-].[Cl-].
What is the InChIKey of [9-[4-(aminomethyl)-2-methylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(4-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(5-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;trichloride?
The InChIKey is CZXSLAIFHVMFCF-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H36N3O.C28H33N3O.C28H34N3O.3ClH/c1-6-31(7-2)22-11-14-25-27(17-22)33-28-18-23(32(8-3)9-4)12-15-26(28)29(25)24-13-10-21(19-30)16-20(24)5;1-6-30(7-2)21-11-14-24-26(17-21)32-27-18-22(31(8-3)9-4)12-15-25(27)28(24)23-13-10-20(29)16-19(23)5;1-6-30(7-2)21-12-14-23-26(17-21)32-27-18-22(31(8-3)9-4)13-15-24(27)28(23)25-16-20(29)11-10-19(25)5;;;/h10-18H,6-9,19,30H2,1-5H3;10-18,29H,6-9H2,1-5H3;10-18H,6-9,29H2,1-5H3;3*1H/q+1;;+1;;;/p-2.
What are the key properties of [9-[4-(aminomethyl)-2-methylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(4-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(5-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;trichloride?
[9-[4-(aminomethyl)-2-methylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(4-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(5-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;trichloride has a molecular weight of 1406.19 g/mol, XLogP of 8.15, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-(aminomethyl)-2-methylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(4-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(5-amino-2-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;trichloride is sourced from PubChem (CID 162255010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).