3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride

C45H62ClN4O2P — CID 159611048

IUPAC3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCCCCC1(C)C(=CC=CC=CC2=[N+]3CCCc4cccc(c43)C2(C)C)N2CCCc3cccc1c32.[Cl-]
InChIInChI=1S/C45H62N4O2P.ClH/c1-34(2)49(35(3)4)52(51-33-19-29-46)50-32-14-9-8-13-28-45(7)39-25-16-21-37-23-18-31-48(43(37)39)41(45)27-12-10-11-26-40-44(5,6)38-24-15-20-36-22-17-30-47(40)42(36)38;/h10-12,15-16,20-21,24-27,34-35H,8-9,13-14,17-19,22-23,28,30-33H2,1-7H3;1H/q+1;/p-1
InChIKeyRDAABAADGNZSKF-UHFFFAOYSA-M
MW757.44 g/mol
LogP7.98
Rot. Bonds17

About 3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride

3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride (PubChem CID 159611048) has the molecular formula C45H62ClN4O2P and a molecular weight of 757.44 g/mol. Its IUPAC name is 3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride.

Molecular Properties

Compound Name3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride
PubChem CID159611048
Molecular FormulaC45H62ClN4O2P
Molecular Weight757.44 g/mol
Exact Mass756.43
IUPAC Name3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCCCCC1(C)C(=CC=CC=CC2=[N+]3CCCc4cccc(c43)C2(C)C)N2CCCc3cccc1c32.[Cl-]
InChIInChI=1S/C45H62N4O2P.ClH/c1-34(2)49(35(3)4)52(51-33-19-29-46)50-32-14-9-8-13-28-45(7)39-25-16-21-37-23-18-31-48(43(37)39)41(45)27-12-10-11-26-40-44(5,6)38-24-15-20-36-22-17-30-47(40)42(36)38;/h10-12,15-16,20-21,24-27,34-35H,8-9,13-14,17-19,22-23,28,30-33H2,1-7H3;1H/q+1;/p-1
InChIKeyRDAABAADGNZSKF-UHFFFAOYSA-M
XLogP7.98
TPSA51.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.44
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride?
The IUPAC name of 3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride (CID 159611048) is 3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride.
What is the SMILES notation for 3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride?
The canonical SMILES for 3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride is CC(C)N(C(C)C)P(OCCC#N)OCCCCCCC1(C)C(=CC=CC=CC2=[N+]3CCCc4cccc(c43)C2(C)C)N2CCCc3cccc1c32.[Cl-].
What is the InChIKey of 3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride?
The InChIKey is RDAABAADGNZSKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H62N4O2P.ClH/c1-34(2)49(35(3)4)52(51-33-19-29-46)50-32-14-9-8-13-28-45(7)39-25-16-21-37-23-18-31-48(43(37)39)41(45)27-12-10-11-26-40-44(5,6)38-24-15-20-36-22-17-30-47(40)42(36)38;/h10-12,15-16,20-21,24-27,34-35H,8-9,13-14,17-19,22-23,28,30-33H2,1-7H3;1H/q+1;/p-1.
What are the key properties of 3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride?
3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride has a molecular weight of 757.44 g/mol, XLogP of 7.98, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride is sourced from PubChem (CID 159611048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).