3-N,3-N,11-N,11-N,19-N,19-N-hexaethyl-3,11,19-tris(sulfanylidene)-2,4,10,12,18,20-hexaoxa-3lambda5,11lambda5,19lambda5-triphosphatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,11,19-triamine

C30H42N3O6P3S3 — CID 15857648

IUPAC3-N,3-N,11-N,11-N,19-N,19-N-hexaethyl-3,11,19-tris(sulfanylidene)-2,4,10,12,18,20-hexaoxa-3lambda5,11lambda5,19lambda5-triphosphatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,11,19-triamine
SMILESCCN(CC)P1(=S)Oc2cccc(c2)OP(=S)(N(CC)CC)Oc2cccc(c2)OP(=S)(N(CC)CC)Oc2cccc(c2)O1
InChIInChI=1S/C30H42N3O6P3S3/c1-7-31(8-2)40(43)34-25-16-13-18-27(22-25)36-41(44,32(9-3)10-4)38-29-20-15-21-30(24-29)39-42(45,33(11-5)12-6)37-28-19-14-17-26(23-28)35-40/h13-24H,7-12H2,1-6H3
InChIKeyVWUKMXLWKDYEBR-UHFFFAOYSA-N
MW729.80 g/mol
LogP9.07
Rot. Bonds9

About 3-N,3-N,11-N,11-N,19-N,19-N-hexaethyl-3,11,19-tris(sulfanylidene)-2,4,10,12,18,20-hexaoxa-3lambda5,11lambda5,19lambda5-triphosphatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,11,19-triamine

3-N,3-N,11-N,11-N,19-N,19-N-hexaethyl-3,11,19-tris(sulfanylidene)-2,4,10,12,18,20-hexaoxa-3lambda5,11lambda5,19lambda5-triphosphatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,11,19-triamine (PubChem CID 15857648) has the molecular formula C30H42N3O6P3S3 and a molecular weight of 729.80 g/mol. Its IUPAC name is 3-N,3-N,11-N,11-N,19-N,19-N-hexaethyl-3,11,19-tris(sulfanylidene)-2,4,10,12,18,20-hexaoxa-3lambda5,11lambda5,19lambda5-triphosphatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,11,19-triamine.

Molecular Properties

Compound Name3-N,3-N,11-N,11-N,19-N,19-N-hexaethyl-3,11,19-tris(sulfanylidene)-2,4,10,12,18,20-hexaoxa-3lambda5,11lambda5,19lambda5-triphosphatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,11,19-triamine
PubChem CID15857648
Molecular FormulaC30H42N3O6P3S3
Molecular Weight729.80 g/mol
Exact Mass729.14
IUPAC Name3-N,3-N,11-N,11-N,19-N,19-N-hexaethyl-3,11,19-tris(sulfanylidene)-2,4,10,12,18,20-hexaoxa-3lambda5,11lambda5,19lambda5-triphosphatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,11,19-triamine
SMILESCCN(CC)P1(=S)Oc2cccc(c2)OP(=S)(N(CC)CC)Oc2cccc(c2)OP(=S)(N(CC)CC)Oc2cccc(c2)O1
InChIInChI=1S/C30H42N3O6P3S3/c1-7-31(8-2)40(43)34-25-16-13-18-27(22-25)36-41(44,32(9-3)10-4)38-29-20-15-21-30(24-29)39-42(45,33(11-5)12-6)37-28-19-14-17-26(23-28)35-40/h13-24H,7-12H2,1-6H3
InChIKeyVWUKMXLWKDYEBR-UHFFFAOYSA-N
XLogP9.07
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.80
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-N,3-N,11-N,11-N,19-N,19-N-hexaethyl-3,11,19-tris(sulfanylidene)-2,4,10,12,18,20-hexaoxa-3lambda5,11lambda5,19lambda5-triphosphatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,11,19-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,11-N,11-N,19-N,19-N-hexaethyl-3,11,19-tris(sulfanylidene)-2,4,10,12,18,20-hexaoxa-3lambda5,11lambda5,19lambda5-triphosphatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,11,19-triamine?
The IUPAC name of 3-N,3-N,11-N,11-N,19-N,19-N-hexaethyl-3,11,19-tris(sulfanylidene)-2,4,10,12,18,20-hexaoxa-3lambda5,11lambda5,19lambda5-triphosphatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,11,19-triamine (CID 15857648) is 3-N,3-N,11-N,11-N,19-N,19-N-hexaethyl-3,11,19-tris(sulfanylidene)-2,4,10,12,18,20-hexaoxa-3lambda5,11lambda5,19lambda5-triphosphatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,11,19-triamine.
What is the SMILES notation for 3-N,3-N,11-N,11-N,19-N,19-N-hexaethyl-3,11,19-tris(sulfanylidene)-2,4,10,12,18,20-hexaoxa-3lambda5,11lambda5,19lambda5-triphosphatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,11,19-triamine?
The canonical SMILES for 3-N,3-N,11-N,11-N,19-N,19-N-hexaethyl-3,11,19-tris(sulfanylidene)-2,4,10,12,18,20-hexaoxa-3lambda5,11lambda5,19lambda5-triphosphatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,11,19-triamine is CCN(CC)P1(=S)Oc2cccc(c2)OP(=S)(N(CC)CC)Oc2cccc(c2)OP(=S)(N(CC)CC)Oc2cccc(c2)O1.
What is the InChIKey of 3-N,3-N,11-N,11-N,19-N,19-N-hexaethyl-3,11,19-tris(sulfanylidene)-2,4,10,12,18,20-hexaoxa-3lambda5,11lambda5,19lambda5-triphosphatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,11,19-triamine?
The InChIKey is VWUKMXLWKDYEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N3O6P3S3/c1-7-31(8-2)40(43)34-25-16-13-18-27(22-25)36-41(44,32(9-3)10-4)38-29-20-15-21-30(24-29)39-42(45,33(11-5)12-6)37-28-19-14-17-26(23-28)35-40/h13-24H,7-12H2,1-6H3.
What are the key properties of 3-N,3-N,11-N,11-N,19-N,19-N-hexaethyl-3,11,19-tris(sulfanylidene)-2,4,10,12,18,20-hexaoxa-3lambda5,11lambda5,19lambda5-triphosphatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,11,19-triamine?
3-N,3-N,11-N,11-N,19-N,19-N-hexaethyl-3,11,19-tris(sulfanylidene)-2,4,10,12,18,20-hexaoxa-3lambda5,11lambda5,19lambda5-triphosphatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,11,19-triamine has a molecular weight of 729.80 g/mol, XLogP of 9.07, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,11-N,11-N,19-N,19-N-hexaethyl-3,11,19-tris(sulfanylidene)-2,4,10,12,18,20-hexaoxa-3lambda5,11lambda5,19lambda5-triphosphatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,11,19-triamine is sourced from PubChem (CID 15857648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).