1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-tribromophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride

C25H29Br3ClN5O2 — CID 45043343

IUPAC1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-tribromophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride
SMILESCCN(CC)CCCC(C)Nc1nc(/C=C/c2c(Br)cc(Br)cc2Br)nc2ccc([N+](=O)[O-])cc12.Cl
InChIInChI=1S/C25H28Br3N5O2.ClH/c1-4-32(5-2)12-6-7-16(3)29-25-20-15-18(33(34)35)8-10-23(20)30-24(31-25)11-9-19-21(27)13-17(26)14-22(19)28;/h8-11,13-16H,4-7,12H2,1-3H3,(H,29,30,31);1H/b11-9+;
InChIKeySTQXHGHYEXKBOJ-LBEJWNQZSA-N
MW706.71 g/mol
LogP8.34
Rot. Bonds11

About 1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-tribromophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride

1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-tribromophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride (PubChem CID 45043343) has the molecular formula C25H29Br3ClN5O2 and a molecular weight of 706.71 g/mol. Its IUPAC name is 1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-tribromophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-tribromophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride
PubChem CID45043343
Molecular FormulaC25H29Br3ClN5O2
Molecular Weight706.71 g/mol
Exact Mass702.96
IUPAC Name1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-tribromophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride
SMILESCCN(CC)CCCC(C)Nc1nc(/C=C/c2c(Br)cc(Br)cc2Br)nc2ccc([N+](=O)[O-])cc12.Cl
InChIInChI=1S/C25H28Br3N5O2.ClH/c1-4-32(5-2)12-6-7-16(3)29-25-20-15-18(33(34)35)8-10-23(20)30-24(31-25)11-9-19-21(27)13-17(26)14-22(19)28;/h8-11,13-16H,4-7,12H2,1-3H3,(H,29,30,31);1H/b11-9+;
InChIKeySTQXHGHYEXKBOJ-LBEJWNQZSA-N
XLogP8.34
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.71
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-tribromophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-tribromophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride?
The IUPAC name of 1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-tribromophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride (CID 45043343) is 1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-tribromophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride.
What is the SMILES notation for 1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-tribromophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride?
The canonical SMILES for 1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-tribromophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride is CCN(CC)CCCC(C)Nc1nc(/C=C/c2c(Br)cc(Br)cc2Br)nc2ccc([N+](=O)[O-])cc12.Cl.
What is the InChIKey of 1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-tribromophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride?
The InChIKey is STQXHGHYEXKBOJ-LBEJWNQZSA-N. The full InChI is InChI=1S/C25H28Br3N5O2.ClH/c1-4-32(5-2)12-6-7-16(3)29-25-20-15-18(33(34)35)8-10-23(20)30-24(31-25)11-9-19-21(27)13-17(26)14-22(19)28;/h8-11,13-16H,4-7,12H2,1-3H3,(H,29,30,31);1H/b11-9+;.
What are the key properties of 1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-tribromophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride?
1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-tribromophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride has a molecular weight of 706.71 g/mol, XLogP of 8.34, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-tribromophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride is sourced from PubChem (CID 45043343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).