3-[[di(propan-2-yl)amino]-[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile

C46H57N5O4P+ — CID 59678594

IUPAC3-[[di(propan-2-yl)amino]-[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)OC1CCN(C(=O)c2ccccc2C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)CC1
InChIInChI=1S/C46H57N5O4P/c1-30(2)51(31(3)4)56(53-27-11-20-47)55-34-18-25-50(26-19-34)46(52)36-15-6-5-14-35(36)41-39-28-32-12-7-21-48-23-9-16-37(42(32)48)44(39)54-45-38-17-10-24-49-22-8-13-33(43(38)49)29-40(41)45/h5-6,14-15,28-31,34H,7-13,16-19,21-27H2,1-4H3/q+1
InChIKeyQJDPLFDELYFEKZ-UHFFFAOYSA-N
MW774.97 g/mol
LogP7.02
Rot. Bonds10

About 3-[[di(propan-2-yl)amino]-[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile (PubChem CID 59678594) has the molecular formula C46H57N5O4P+ and a molecular weight of 774.97 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile
PubChem CID59678594
Molecular FormulaC46H57N5O4P+
Molecular Weight774.97 g/mol
Exact Mass774.41
IUPAC Name3-[[di(propan-2-yl)amino]-[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)OC1CCN(C(=O)c2ccccc2C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)CC1
InChIInChI=1S/C46H57N5O4P/c1-30(2)51(31(3)4)56(53-27-11-20-47)55-34-18-25-50(26-19-34)46(52)36-15-6-5-14-35(36)41-39-28-32-12-7-21-48-23-9-16-37(42(32)48)44(39)54-45-38-17-10-24-49-22-8-13-33(43(38)49)29-40(41)45/h5-6,14-15,28-31,34H,7-13,16-19,21-27H2,1-4H3/q+1
InChIKeyQJDPLFDELYFEKZ-UHFFFAOYSA-N
XLogP7.02
TPSA81.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.97
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[[di(propan-2-yl)amino]-[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile with MolForge

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Related Compounds

Rhodamine 640 Perchlorate
CID 153490
Rhodamine 101
CID 14844402
6-carboxy-X-rhodamine
CID 2762612
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzamide
CID 155515037
6-Carboxy-X-rhodamine N-succinimidyl ester
CID 2762610
9-(2-Carboxyphenyl)-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-xantheno[2,3,4-ij:5,6,7-i'j']diquinolizin-18-ium
CID 153491
6-[Methyl-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]hexyl-triphenylphosphanium
CID 178295569
3-[Methyl-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]propyl-triphenylphosphanium
CID 178312887
8-[Methyl-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]octyl-triphenylphosphanium
CID 178318320
2-(2,3,6,7,12,13,16,17-Octahydro-1H,5H,11H,15H-pyrido(3,2,1-ij)pyrido(1'',2'',3'':1',8')quinolino(6',5':5,6)pyrano(2,3-f)quinolin-18-ium-9-yl)benzoate
CID 2735129
Butyl 2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate iodide
CID 172449401
2-(3-Oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)terephthalic acid
CID 2762613

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile (CID 59678594) is 3-[[di(propan-2-yl)amino]-[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile is CC(C)N(C(C)C)P(OCCC#N)OC1CCN(C(=O)c2ccccc2C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)CC1.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile?
The InChIKey is QJDPLFDELYFEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57N5O4P/c1-30(2)51(31(3)4)56(53-27-11-20-47)55-34-18-25-50(26-19-34)46(52)36-15-6-5-14-35(36)41-39-28-32-12-7-21-48-23-9-16-37(42(32)48)44(39)54-45-38-17-10-24-49-22-8-13-33(43(38)49)29-40(41)45/h5-6,14-15,28-31,34H,7-13,16-19,21-27H2,1-4H3/q+1.
What are the key properties of 3-[[di(propan-2-yl)amino]-[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile?
3-[[di(propan-2-yl)amino]-[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile has a molecular weight of 774.97 g/mol, XLogP of 7.02, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile is sourced from PubChem (CID 59678594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).