2-benzyl-4-[3-[[3-[4-(diethylaminomethyl)phenyl]-1-[ethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-[naphthalen-2-yl(sulfinato)amino]-3-oxopropyl]-1,3-dioxole

C42H51N4O6S- — CID 90762493

About 2-benzyl-4-[3-[[3-[4-(diethylaminomethyl)phenyl]-1-[ethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-[naphthalen-2-yl(sulfinato)amino]-3-oxopropyl]-1,3-dioxole

2-benzyl-4-[3-[[3-[4-(diethylaminomethyl)phenyl]-1-[ethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-[naphthalen-2-yl(sulfinato)amino]-3-oxopropyl]-1,3-dioxole (PubChem CID 90762493) has the molecular formula C42H51N4O6S- and a molecular weight of 739.96 g/mol. Its IUPAC name is 2-benzyl-4-[3-[[3-[4-(diethylaminomethyl)phenyl]-1-[ethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-[naphthalen-2-yl(sulfinato)amino]-3-oxopropyl]-1,3-dioxole.

Molecular Properties

• Compound Name: 2-benzyl-4-[3-[[3-[4-(diethylaminomethyl)phenyl]-1-[ethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-[naphthalen-2-yl(sulfinato)amino]-3-oxopropyl]-1,3-dioxole
• PubChem CID: 90762493
• Molecular Formula: C42H51N4O6S-
• Molecular Weight: 739.96 g/mol
• Exact Mass: 739.35
• IUPAC Name: 2-benzyl-4-[3-[[3-[4-(diethylaminomethyl)phenyl]-1-[ethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-[naphthalen-2-yl(sulfinato)amino]-3-oxopropyl]-1,3-dioxole
• SMILES: CCN(CC)Cc1ccc(CC(NC(=O)CC(C2=COC(Cc3ccccc3)O2)N(c2ccc3ccccc3c2)S(=O)[O-])C(=O)N(CC)C(C)C)cc1
• InChI: InChI=1S/C42H52N4O6S/c1-6-44(7-2)28-33-20-18-32(19-21-33)24-37(42(48)45(8-3)30(4)5)43-40(47)27-38(39-29-51-41(52-39)25-31-14-10-9-11-15-31)46(53(49)50)36-23-22-34-16-12-13-17-35(34)26-36/h9-23,26,29-30,37-38,41H,6-8,24-25,27-28H2,1-5H3,(H,43,47)(H,49,50)/p-1
• InChIKey: GQODIOIBFKXTCT-UHFFFAOYSA-M
• XLogP: 6.48
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.96
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[3-[[3-[4-(diethylaminomethyl)phenyl]-1-[ethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-[naphthalen-2-yl(sulfinato)amino]-3-oxopropyl]-1,3-dioxole?

The IUPAC name of 2-benzyl-4-[3-[[3-[4-(diethylaminomethyl)phenyl]-1-[ethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-[naphthalen-2-yl(sulfinato)amino]-3-oxopropyl]-1,3-dioxole (CID 90762493) is 2-benzyl-4-[3-[[3-[4-(diethylaminomethyl)phenyl]-1-[ethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-[naphthalen-2-yl(sulfinato)amino]-3-oxopropyl]-1,3-dioxole.

What is the SMILES notation for 2-benzyl-4-[3-[[3-[4-(diethylaminomethyl)phenyl]-1-[ethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-[naphthalen-2-yl(sulfinato)amino]-3-oxopropyl]-1,3-dioxole?

The canonical SMILES for 2-benzyl-4-[3-[[3-[4-(diethylaminomethyl)phenyl]-1-[ethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-[naphthalen-2-yl(sulfinato)amino]-3-oxopropyl]-1,3-dioxole is CCN(CC)Cc1ccc(CC(NC(=O)CC(C2=COC(Cc3ccccc3)O2)N(c2ccc3ccccc3c2)S(=O)[O-])C(=O)N(CC)C(C)C)cc1.

What is the InChIKey of 2-benzyl-4-[3-[[3-[4-(diethylaminomethyl)phenyl]-1-[ethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-[naphthalen-2-yl(sulfinato)amino]-3-oxopropyl]-1,3-dioxole?

The InChIKey is GQODIOIBFKXTCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H52N4O6S/c1-6-44(7-2)28-33-20-18-32(19-21-33)24-37(42(48)45(8-3)30(4)5)43-40(47)27-38(39-29-51-41(52-39)25-31-14-10-9-11-15-31)46(53(49)50)36-23-22-34-16-12-13-17-35(34)26-36/h9-23,26,29-30,37-38,41H,6-8,24-25,27-28H2,1-5H3,(H,43,47)(H,49,50)/p-1.

What are the key properties of 2-benzyl-4-[3-[[3-[4-(diethylaminomethyl)phenyl]-1-[ethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-[naphthalen-2-yl(sulfinato)amino]-3-oxopropyl]-1,3-dioxole?

2-benzyl-4-[3-[[3-[4-(diethylaminomethyl)phenyl]-1-[ethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-[naphthalen-2-yl(sulfinato)amino]-3-oxopropyl]-1,3-dioxole has a molecular weight of 739.96 g/mol, XLogP of 6.48, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-4-[3-[[3-[4-(diethylaminomethyl)phenyl]-1-[ethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-[naphthalen-2-yl(sulfinato)amino]-3-oxopropyl]-1,3-dioxole is sourced from PubChem (CID 90762493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).