acetaldehyde;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-diethylcyclohexane-1,4-diamine;4-N,4-N-diethylcyclohexane-1,4-diamine;N,N-diethyl-4-methylcyclohexan-1-amine;4-methylcyclohexan-1-amine

C78H115Cl3N12O5S2 — CID 163714743

About acetaldehyde;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-diethylcyclohexane-1,4-diamine;4-N,4-N-diethylcyclohexane-1,4-diamine;N,N-diethyl-4-methylcyclohexan-1-amine;4-methylcyclohexan-1-amine

acetaldehyde;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-diethylcyclohexane-1,4-diamine;4-N,4-N-diethylcyclohexane-1,4-diamine;N,N-diethyl-4-methylcyclohexan-1-amine;4-methylcyclohexan-1-amine (PubChem CID 163714743) has the molecular formula C78H115Cl3N12O5S2 and a molecular weight of 1471.35 g/mol. Its IUPAC name is acetaldehyde;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-diethylcyclohexane-1,4-diamine;4-N,4-N-diethylcyclohexane-1,4-diamine;N,N-diethyl-4-methylcyclohexan-1-amine;4-methylcyclohexan-1-amine.

Molecular Properties

• Compound Name: acetaldehyde;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-diethylcyclohexane-1,4-diamine;4-N,4-N-diethylcyclohexane-1,4-diamine;N,N-diethyl-4-methylcyclohexan-1-amine;4-methylcyclohexan-1-amine
• PubChem CID: 163714743
• Molecular Formula: C78H115Cl3N12O5S2
• Molecular Weight: 1471.35 g/mol
• Exact Mass: 1468.76
• IUPAC Name: acetaldehyde;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-diethylcyclohexane-1,4-diamine;4-N,4-N-diethylcyclohexane-1,4-diamine;N,N-diethyl-4-methylcyclohexan-1-amine;4-methylcyclohexan-1-amine
• SMILES: CC1CCC(N)CC1.CC=O.CCN(CC)C1CCC(C)CC1.CCN(CC)C1CCC(N)CC1.CCN(CC)C1CCC(Nc2ncc(/C=C/c3ccc(CS(=O)(=O)c4ccccc4Cl)nc3C)cn2)CC1.Cc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1/C=C/c1cnc(Cl)nc1
• InChI: InChI=1S/C29H36ClN5O2S.C19H15Cl2N3O2S.C11H23N.C10H22N2.C7H15N.C2H4O/c1-4-35(5-2)26-16-14-24(15-17-26)34-29-31-18-22(19-32-29)10-11-23-12-13-25(33-21(23)3)20-38(36,37)28-9-7-6-8-27(28)30;1-13-15(7-6-14-10-22-19(21)23-11-14)8-9-16(24-13)12-27(25,26)18-5-3-2-4-17(18)20;1-4-12(5-2)11-8-6-10(3)7-9-11;1-3-12(4-2)10-7-5-9(11)6-8-10;1-6-2-4-7(8)5-3-6;1-2-3/h6-13,18-19,24,26H,4-5,14-17,20H2,1-3H3,(H,31,32,34);2-11H,12H2,1H3;10-11H,4-9H2,1-3H3;9-10H,3-8,11H2,1-2H3;6-7H,2-5,8H2,1H3;2H,1H3/b11-10+;7-6+
• InChIKey: KMJDPKUORLZUFA-XYEPCKQQSA-N
• XLogP: 16.91
• TPSA: 236.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.35
LogP ≤ 5	16.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-diethylcyclohexane-1,4-diamine;4-N,4-N-diethylcyclohexane-1,4-diamine;N,N-diethyl-4-methylcyclohexan-1-amine;4-methylcyclohexan-1-amine?

The IUPAC name of acetaldehyde;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-diethylcyclohexane-1,4-diamine;4-N,4-N-diethylcyclohexane-1,4-diamine;N,N-diethyl-4-methylcyclohexan-1-amine;4-methylcyclohexan-1-amine (CID 163714743) is acetaldehyde;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-diethylcyclohexane-1,4-diamine;4-N,4-N-diethylcyclohexane-1,4-diamine;N,N-diethyl-4-methylcyclohexan-1-amine;4-methylcyclohexan-1-amine.

What is the SMILES notation for acetaldehyde;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-diethylcyclohexane-1,4-diamine;4-N,4-N-diethylcyclohexane-1,4-diamine;N,N-diethyl-4-methylcyclohexan-1-amine;4-methylcyclohexan-1-amine?

The canonical SMILES for acetaldehyde;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-diethylcyclohexane-1,4-diamine;4-N,4-N-diethylcyclohexane-1,4-diamine;N,N-diethyl-4-methylcyclohexan-1-amine;4-methylcyclohexan-1-amine is CC1CCC(N)CC1.CC=O.CCN(CC)C1CCC(C)CC1.CCN(CC)C1CCC(N)CC1.CCN(CC)C1CCC(Nc2ncc(/C=C/c3ccc(CS(=O)(=O)c4ccccc4Cl)nc3C)cn2)CC1.Cc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1/C=C/c1cnc(Cl)nc1.

What is the InChIKey of acetaldehyde;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-diethylcyclohexane-1,4-diamine;4-N,4-N-diethylcyclohexane-1,4-diamine;N,N-diethyl-4-methylcyclohexan-1-amine;4-methylcyclohexan-1-amine?

The InChIKey is KMJDPKUORLZUFA-XYEPCKQQSA-N. The full InChI is InChI=1S/C29H36ClN5O2S.C19H15Cl2N3O2S.C11H23N.C10H22N2.C7H15N.C2H4O/c1-4-35(5-2)26-16-14-24(15-17-26)34-29-31-18-22(19-32-29)10-11-23-12-13-25(33-21(23)3)20-38(36,37)28-9-7-6-8-27(28)30;1-13-15(7-6-14-10-22-19(21)23-11-14)8-9-16(24-13)12-27(25,26)18-5-3-2-4-17(18)20;1-4-12(5-2)11-8-6-10(3)7-9-11;1-3-12(4-2)10-7-5-9(11)6-8-10;1-6-2-4-7(8)5-3-6;1-2-3/h6-13,18-19,24,26H,4-5,14-17,20H2,1-3H3,(H,31,32,34);2-11H,12H2,1H3;10-11H,4-9H2,1-3H3;9-10H,3-8,11H2,1-2H3;6-7H,2-5,8H2,1H3;2H,1H3/b11-10+;7-6+;;;;.

What are the key properties of acetaldehyde;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-diethylcyclohexane-1,4-diamine;4-N,4-N-diethylcyclohexane-1,4-diamine;N,N-diethyl-4-methylcyclohexan-1-amine;4-methylcyclohexan-1-amine?

acetaldehyde;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-diethylcyclohexane-1,4-diamine;4-N,4-N-diethylcyclohexane-1,4-diamine;N,N-diethyl-4-methylcyclohexan-1-amine;4-methylcyclohexan-1-amine has a molecular weight of 1471.35 g/mol, XLogP of 16.91, 21 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-diethylcyclohexane-1,4-diamine;4-N,4-N-diethylcyclohexane-1,4-diamine;N,N-diethyl-4-methylcyclohexan-1-amine;4-methylcyclohexan-1-amine is sourced from PubChem (CID 163714743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).