N',N'-bis(2-aminoethyl)ethane-1,2-diamine;N-[2-[bis[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethyl]amino]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride

C76H89Cl9N12O8S4 — CID 158731221

About N',N'-bis(2-aminoethyl)ethane-1,2-diamine;N-[2-[bis[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethyl]amino]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride

N',N'-bis(2-aminoethyl)ethane-1,2-diamine;N-[2-[bis[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethyl]amino]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride (PubChem CID 158731221) has the molecular formula C76H89Cl9N12O8S4 and a molecular weight of 1745.97 g/mol. Its IUPAC name is N',N'-bis(2-aminoethyl)ethane-1,2-diamine;N-[2-[bis[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethyl]amino]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride.

Molecular Properties

• Compound Name: N',N'-bis(2-aminoethyl)ethane-1,2-diamine;N-[2-[bis[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethyl]amino]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride
• PubChem CID: 158731221
• Molecular Formula: C76H89Cl9N12O8S4
• Molecular Weight: 1745.97 g/mol
• Exact Mass: 1740.30
• IUPAC Name: N',N'-bis(2-aminoethyl)ethane-1,2-diamine;N-[2-[bis[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethyl]amino]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCN(CCNS(=O)(=O)c3ccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)cc3)CCNS(=O)(=O)c3ccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)cc3)cc2)C1.CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)Cl)c2)C1.NCCN(CCN)CCN
• InChI: InChI=1S/C54H57Cl6N7O6S3.C16H14Cl3NO2S.C6H18N4/c1-64-28-46(43-22-37(55)25-52(58)49(43)31-64)34-4-10-40(11-5-34)74(68,69)61-16-19-67(20-17-62-75(70,71)41-12-6-35(7-13-41)47-29-65(2)32-50-44(47)23-38(56)26-53(50)59)21-18-63-76(72,73)42-14-8-36(9-15-42)48-30-66(3)33-51-45(48)24-39(57)27-54(51)60;1-20-8-14(10-3-2-4-12(5-10)23(19,21)22)13-6-11(17)7-16(18)15(13)9-20;7-1-4-10(5-2-8)6-3-9/h4-15,22-27,46-48,61-63H,16-21,28-33H2,1-3H3;2-7,14H,8-9H2,1H3;1-9H2
• InChIKey: ILCVESDILWFACS-UHFFFAOYSA-N
• XLogP: 12.54
• TPSA: 270.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1745.97
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N',N'-bis(2-aminoethyl)ethane-1,2-diamine;N-[2-[bis[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethyl]amino]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride?

The IUPAC name of N',N'-bis(2-aminoethyl)ethane-1,2-diamine;N-[2-[bis[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethyl]amino]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride (CID 158731221) is N',N'-bis(2-aminoethyl)ethane-1,2-diamine;N-[2-[bis[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethyl]amino]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride.

What is the SMILES notation for N',N'-bis(2-aminoethyl)ethane-1,2-diamine;N-[2-[bis[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethyl]amino]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride?

The canonical SMILES for N',N'-bis(2-aminoethyl)ethane-1,2-diamine;N-[2-[bis[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethyl]amino]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCN(CCNS(=O)(=O)c3ccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)cc3)CCNS(=O)(=O)c3ccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)cc3)cc2)C1.CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)Cl)c2)C1.NCCN(CCN)CCN.

What is the InChIKey of N',N'-bis(2-aminoethyl)ethane-1,2-diamine;N-[2-[bis[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethyl]amino]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride?

The InChIKey is ILCVESDILWFACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H57Cl6N7O6S3.C16H14Cl3NO2S.C6H18N4/c1-64-28-46(43-22-37(55)25-52(58)49(43)31-64)34-4-10-40(11-5-34)74(68,69)61-16-19-67(20-17-62-75(70,71)41-12-6-35(7-13-41)47-29-65(2)32-50-44(47)23-38(56)26-53(50)59)21-18-63-76(72,73)42-14-8-36(9-15-42)48-30-66(3)33-51-45(48)24-39(57)27-54(51)60;1-20-8-14(10-3-2-4-12(5-10)23(19,21)22)13-6-11(17)7-16(18)15(13)9-20;7-1-4-10(5-2-8)6-3-9/h4-15,22-27,46-48,61-63H,16-21,28-33H2,1-3H3;2-7,14H,8-9H2,1H3;1-9H2.

What are the key properties of N',N'-bis(2-aminoethyl)ethane-1,2-diamine;N-[2-[bis[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethyl]amino]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride?

N',N'-bis(2-aminoethyl)ethane-1,2-diamine;N-[2-[bis[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethyl]amino]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride has a molecular weight of 1745.97 g/mol, XLogP of 12.54, 26 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N',N'-bis(2-aminoethyl)ethane-1,2-diamine;N-[2-[bis[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethyl]amino]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride is sourced from PubChem (CID 158731221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).