[1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-2-propan-2-ylsulfanylpropyl]-[2-(methoxymethyl)pyrrolidin-1-yl]azanium

C29H40N2OPS+ — CID 102370871

IUPAC[1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-2-propan-2-ylsulfanylpropyl]-[2-(methoxymethyl)pyrrolidin-1-yl]azanium
SMILESCOCC1CCCN1[NH2+]C(C1=C(P(c2ccccc2)c2ccccc2)CC=C1)C(C)SC(C)C
InChIInChI=1S/C29H39N2OPS/c1-22(2)34-23(3)29(30-31-20-12-13-24(31)21-32-4)27-18-11-19-28(27)33(25-14-7-5-8-15-25)26-16-9-6-10-17-26/h5-11,14-18,22-24,29-30H,12-13,19-21H2,1-4H3/p+1
InChIKeyMOCWQWIVJHUNNV-UHFFFAOYSA-O
MW495.69 g/mol
LogP4.82
Rot. Bonds11

About [1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-2-propan-2-ylsulfanylpropyl]-[2-(methoxymethyl)pyrrolidin-1-yl]azanium

[1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-2-propan-2-ylsulfanylpropyl]-[2-(methoxymethyl)pyrrolidin-1-yl]azanium (PubChem CID 102370871) has the molecular formula C29H40N2OPS+ and a molecular weight of 495.69 g/mol. Its IUPAC name is [1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-2-propan-2-ylsulfanylpropyl]-[2-(methoxymethyl)pyrrolidin-1-yl]azanium.

Molecular Properties

Compound Name[1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-2-propan-2-ylsulfanylpropyl]-[2-(methoxymethyl)pyrrolidin-1-yl]azanium
PubChem CID102370871
Molecular FormulaC29H40N2OPS+
Molecular Weight495.69 g/mol
Exact Mass495.26
IUPAC Name[1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-2-propan-2-ylsulfanylpropyl]-[2-(methoxymethyl)pyrrolidin-1-yl]azanium
SMILESCOCC1CCCN1[NH2+]C(C1=C(P(c2ccccc2)c2ccccc2)CC=C1)C(C)SC(C)C
InChIInChI=1S/C29H39N2OPS/c1-22(2)34-23(3)29(30-31-20-12-13-24(31)21-32-4)27-18-11-19-28(27)33(25-14-7-5-8-15-25)26-16-9-6-10-17-26/h5-11,14-18,22-24,29-30H,12-13,19-21H2,1-4H3/p+1
InChIKeyMOCWQWIVJHUNNV-UHFFFAOYSA-O
XLogP4.82
TPSA29.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1S)-1-methoxyethyl]cyclopenta-1,3-dien-1-yl]-diphenylphosphane
CID 70880363
CID 58903834
CID 58903834
[2-[(1S)-1-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]cyclopentyl]-diphenylphosphane
CID 58160428
[5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopenta-1,3-dien-1-yl]-diphenylphosphane
CID 70940383
[2-[1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-3-methylcyclopentyl]-diphenylphosphane
CID 162269645
(2R)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylacetic acid
CID 11172721
(2S)-N-[(1R)-1,3-diphenylpropyl]-2-(methoxymethyl)pyrrolidin-1-amine
CID 134924028
[(1R,2R)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1-phenylpropyl]-methylazanide
CID 87106744
[(1R,2R)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1-phenylpropyl]-methylazanide
CID 87107130
(2S)-2-[methoxy(diphenyl)methyl]-1-propan-2-ylpyrrolidine;(2S)-2-(methoxymethyl)-1-propan-2-ylpyrrolidine
CID 160513708
2-(methoxymethyl)-N-phenylpyrrolidin-1-amine
CID 91183641
(2S)-2-(methoxymethyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolidin-1-amine
CID 135000070

Frequently Asked Questions

What is the IUPAC name of [1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-2-propan-2-ylsulfanylpropyl]-[2-(methoxymethyl)pyrrolidin-1-yl]azanium?
The IUPAC name of [1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-2-propan-2-ylsulfanylpropyl]-[2-(methoxymethyl)pyrrolidin-1-yl]azanium (CID 102370871) is [1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-2-propan-2-ylsulfanylpropyl]-[2-(methoxymethyl)pyrrolidin-1-yl]azanium.
What is the SMILES notation for [1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-2-propan-2-ylsulfanylpropyl]-[2-(methoxymethyl)pyrrolidin-1-yl]azanium?
The canonical SMILES for [1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-2-propan-2-ylsulfanylpropyl]-[2-(methoxymethyl)pyrrolidin-1-yl]azanium is COCC1CCCN1[NH2+]C(C1=C(P(c2ccccc2)c2ccccc2)CC=C1)C(C)SC(C)C.
What is the InChIKey of [1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-2-propan-2-ylsulfanylpropyl]-[2-(methoxymethyl)pyrrolidin-1-yl]azanium?
The InChIKey is MOCWQWIVJHUNNV-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H39N2OPS/c1-22(2)34-23(3)29(30-31-20-12-13-24(31)21-32-4)27-18-11-19-28(27)33(25-14-7-5-8-15-25)26-16-9-6-10-17-26/h5-11,14-18,22-24,29-30H,12-13,19-21H2,1-4H3/p+1.
What are the key properties of [1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-2-propan-2-ylsulfanylpropyl]-[2-(methoxymethyl)pyrrolidin-1-yl]azanium?
[1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-2-propan-2-ylsulfanylpropyl]-[2-(methoxymethyl)pyrrolidin-1-yl]azanium has a molecular weight of 495.69 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-2-propan-2-ylsulfanylpropyl]-[2-(methoxymethyl)pyrrolidin-1-yl]azanium is sourced from PubChem (CID 102370871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).