N,N'-bis(3-aminopropyl)-N'-methylbutane-1,4-diamine;3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanal

C40H76N4OS2 — CID 167446618

About N,N'-bis(3-aminopropyl)-N'-methylbutane-1,4-diamine;3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanal

N,N'-bis(3-aminopropyl)-N'-methylbutane-1,4-diamine;3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanal (PubChem CID 167446618) has the molecular formula C40H76N4OS2 and a molecular weight of 693.21 g/mol. Its IUPAC name is N,N'-bis(3-aminopropyl)-N'-methylbutane-1,4-diamine;3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanal.

Molecular Properties

• Compound Name: N,N'-bis(3-aminopropyl)-N'-methylbutane-1,4-diamine;3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanal
• PubChem CID: 167446618
• Molecular Formula: C40H76N4OS2
• Molecular Weight: 693.21 g/mol
• Exact Mass: 692.55
• IUPAC Name: N,N'-bis(3-aminopropyl)-N'-methylbutane-1,4-diamine;3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanal
• SMILES: CC(C)CCCCC1CCC2C3CC=C4CC(SSCCC=O)CCC4(C)C3CCC12C.CN(CCCN)CCCCNCCCN
• InChI: InChI=1S/C29H48OS2.C11H28N4/c1-21(2)8-5-6-9-22-11-13-26-25-12-10-23-20-24(32-31-19-7-18-30)14-16-29(23,4)27(25)15-17-28(22,26)3;1-15(11-5-7-13)10-3-2-8-14-9-4-6-12/h10,18,21-22,24-27H,5-9,11-17,19-20H2,1-4H3;14H,2-13H2,1H3
• InChIKey: GTLLGZFNWKNENX-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 84.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.21
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-aminopropyl)-N'-methylbutane-1,4-diamine;3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanal?

The IUPAC name of N,N'-bis(3-aminopropyl)-N'-methylbutane-1,4-diamine;3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanal (CID 167446618) is N,N'-bis(3-aminopropyl)-N'-methylbutane-1,4-diamine;3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanal.

What is the SMILES notation for N,N'-bis(3-aminopropyl)-N'-methylbutane-1,4-diamine;3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanal?

The canonical SMILES for N,N'-bis(3-aminopropyl)-N'-methylbutane-1,4-diamine;3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanal is CC(C)CCCCC1CCC2C3CC=C4CC(SSCCC=O)CCC4(C)C3CCC12C.CN(CCCN)CCCCNCCCN.

What is the InChIKey of N,N'-bis(3-aminopropyl)-N'-methylbutane-1,4-diamine;3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanal?

The InChIKey is GTLLGZFNWKNENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48OS2.C11H28N4/c1-21(2)8-5-6-9-22-11-13-26-25-12-10-23-20-24(32-31-19-7-18-30)14-16-29(23,4)27(25)15-17-28(22,26)3;1-15(11-5-7-13)10-3-2-8-14-9-4-6-12/h10,18,21-22,24-27H,5-9,11-17,19-20H2,1-4H3;14H,2-13H2,1H3.

What are the key properties of N,N'-bis(3-aminopropyl)-N'-methylbutane-1,4-diamine;3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanal?

N,N'-bis(3-aminopropyl)-N'-methylbutane-1,4-diamine;3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanal has a molecular weight of 693.21 g/mol, XLogP of 9.11, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis(3-aminopropyl)-N'-methylbutane-1,4-diamine;3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanal is sourced from PubChem (CID 167446618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).