bis(4-N-[3-chloro-4-(diethylamino)phenyl]-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine);methane;hydrochloride

C56H95Cl3N16 — CID 160740868

IUPACbis(4-N-[3-chloro-4-(diethylamino)phenyl]-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine);methane;hydrochloride
SMILESC.C.CCN(CC)c1ccc(Nc2nc(NCC3CCCN3CC)nc(NC3CCCCCC3)n2)cc1Cl.CCN(CC)c1ccc(Nc2nc(NCC3CCCN3CC)nc(NC3CCCCCC3)n2)cc1Cl.Cl
InChIInChI=1S/2C27H43ClN8.2CH4.ClH/c2*1-4-35(5-2)24-16-15-21(18-23(24)28)31-27-33-25(29-19-22-14-11-17-36(22)6-3)32-26(34-27)30-20-12-9-7-8-10-13-20;;;/h2*15-16,18,20,22H,4-14,17,19H2,1-3H3,(H3,29,30,31,32,33,34);2*1H4;1H
InChIKeyDLADDQBGSXYOEB-UHFFFAOYSA-N
MW1098.85 g/mol
LogP13.99
Rot. Bonds22

About bis(4-N-[3-chloro-4-(diethylamino)phenyl]-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine);methane;hydrochloride

bis(4-N-[3-chloro-4-(diethylamino)phenyl]-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine);methane;hydrochloride (PubChem CID 160740868) has the molecular formula C56H95Cl3N16 and a molecular weight of 1098.85 g/mol. Its IUPAC name is bis(4-N-[3-chloro-4-(diethylamino)phenyl]-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine);methane;hydrochloride.

Molecular Properties

Compound Namebis(4-N-[3-chloro-4-(diethylamino)phenyl]-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine);methane;hydrochloride
PubChem CID160740868
Molecular FormulaC56H95Cl3N16
Molecular Weight1098.85 g/mol
Exact Mass1096.70
IUPAC Namebis(4-N-[3-chloro-4-(diethylamino)phenyl]-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine);methane;hydrochloride
SMILESC.C.CCN(CC)c1ccc(Nc2nc(NCC3CCCN3CC)nc(NC3CCCCCC3)n2)cc1Cl.CCN(CC)c1ccc(Nc2nc(NCC3CCCN3CC)nc(NC3CCCCCC3)n2)cc1Cl.Cl
InChIInChI=1S/2C27H43ClN8.2CH4.ClH/c2*1-4-35(5-2)24-16-15-21(18-23(24)28)31-27-33-25(29-19-22-14-11-17-36(22)6-3)32-26(34-27)30-20-12-9-7-8-10-13-20;;;/h2*15-16,18,20,22H,4-14,17,19H2,1-3H3,(H3,29,30,31,32,33,34);2*1H4;1H
InChIKeyDLADDQBGSXYOEB-UHFFFAOYSA-N
XLogP13.99
TPSA162.48 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001098.85
LogP ≤ 513.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-N-[3-chloro-4-(diethylamino)phenyl]-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine);methane;hydrochloride?
The IUPAC name of bis(4-N-[3-chloro-4-(diethylamino)phenyl]-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine);methane;hydrochloride (CID 160740868) is bis(4-N-[3-chloro-4-(diethylamino)phenyl]-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine);methane;hydrochloride.
What is the SMILES notation for bis(4-N-[3-chloro-4-(diethylamino)phenyl]-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine);methane;hydrochloride?
The canonical SMILES for bis(4-N-[3-chloro-4-(diethylamino)phenyl]-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine);methane;hydrochloride is C.C.CCN(CC)c1ccc(Nc2nc(NCC3CCCN3CC)nc(NC3CCCCCC3)n2)cc1Cl.CCN(CC)c1ccc(Nc2nc(NCC3CCCN3CC)nc(NC3CCCCCC3)n2)cc1Cl.Cl.
What is the InChIKey of bis(4-N-[3-chloro-4-(diethylamino)phenyl]-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine);methane;hydrochloride?
The InChIKey is DLADDQBGSXYOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H43ClN8.2CH4.ClH/c2*1-4-35(5-2)24-16-15-21(18-23(24)28)31-27-33-25(29-19-22-14-11-17-36(22)6-3)32-26(34-27)30-20-12-9-7-8-10-13-20;;;/h2*15-16,18,20,22H,4-14,17,19H2,1-3H3,(H3,29,30,31,32,33,34);2*1H4;1H.
What are the key properties of bis(4-N-[3-chloro-4-(diethylamino)phenyl]-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine);methane;hydrochloride?
bis(4-N-[3-chloro-4-(diethylamino)phenyl]-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine);methane;hydrochloride has a molecular weight of 1098.85 g/mol, XLogP of 13.99, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-N-[3-chloro-4-(diethylamino)phenyl]-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine);methane;hydrochloride is sourced from PubChem (CID 160740868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).