chromium(3+);N,N-dimethyl-1-(6-phenyl-2-pyridinyl)pentan-1-amine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;methanidylbenzene

C30H39CrN2O2+2 — CID 59793282

IUPACchromium(3+);N,N-dimethyl-1-(6-phenyl-2-pyridinyl)pentan-1-amine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;methanidylbenzene
SMILESCCCCC(c1cccc(-c2[c-]cccc2)n1)N(C)C.[CH2-]c1ccccc1.[Cr+3].[H]/[O+]=C(C)/C=C(/C)O
InChIInChI=1S/C18H23N2.C7H7.C5H8O2.Cr/c1-4-5-14-18(20(2)3)17-13-9-12-16(19-17)15-10-7-6-8-11-15;1-7-5-3-2-4-6-7;1-4(6)3-5(2)7;/h6-10,12-13,18H,4-5,14H2,1-3H3;2-6H,1H2;3,6H,1-2H3;/q2*-1;;+3/p+1/b;;4-3-;
InChIKeyWLDMSFUYJLOISK-DVACKJPTSA-O
MW511.65 g/mol
LogP7.22
Rot. Bonds7

About chromium(3+);N,N-dimethyl-1-(6-phenyl-2-pyridinyl)pentan-1-amine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;methanidylbenzene

chromium(3+);N,N-dimethyl-1-(6-phenyl-2-pyridinyl)pentan-1-amine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;methanidylbenzene (PubChem CID 59793282) has the molecular formula C30H39CrN2O2+2 and a molecular weight of 511.65 g/mol. Its IUPAC name is chromium(3+);N,N-dimethyl-1-(6-phenyl-2-pyridinyl)pentan-1-amine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;methanidylbenzene.

Molecular Properties

Compound Namechromium(3+);N,N-dimethyl-1-(6-phenyl-2-pyridinyl)pentan-1-amine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;methanidylbenzene
PubChem CID59793282
Molecular FormulaC30H39CrN2O2+2
Molecular Weight511.65 g/mol
Exact Mass511.24
IUPAC Namechromium(3+);N,N-dimethyl-1-(6-phenyl-2-pyridinyl)pentan-1-amine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;methanidylbenzene
SMILESCCCCC(c1cccc(-c2[c-]cccc2)n1)N(C)C.[CH2-]c1ccccc1.[Cr+3].[H]/[O+]=C(C)/C=C(/C)O
InChIInChI=1S/C18H23N2.C7H7.C5H8O2.Cr/c1-4-5-14-18(20(2)3)17-13-9-12-16(19-17)15-10-7-6-8-11-15;1-7-5-3-2-4-6-7;1-4(6)3-5(2)7;/h6-10,12-13,18H,4-5,14H2,1-3H3;2-6H,1H2;3,6H,1-2H3;/q2*-1;;+3/p+1/b;;4-3-;
InChIKeyWLDMSFUYJLOISK-DVACKJPTSA-O
XLogP7.22
TPSA57.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-1-[6-(4-phenylmethoxyphenyl)-2-pyridinyl]pentan-1-amine
CID 70645341
2,2-dimethyl-3-phenyl-1,4-benzoxazine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58983140
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine
CID 155629104
N,N-dimethyl-1-phenylheptan-1-amine
CID 67220027
N,N-dimethyl-1,3-diphenylheptan-1-amine
CID 165348529
N,N-dimethyl-1-phenylheptadecan-1-amine;hydrobromide
CID 173082134
4-hydroxypent-3-en-2-one;phenylbenzene;platinum(2+)
CID 158441264
N,N-dimethyl-1-phenylnonan-1-amine;hydrochloride
CID 173276058
(Z)-4-hydroxy-6-methoxy-7-(6-phenyl-2-pyridinyl)hept-3-en-2-one;iridium
CID 59517933
(Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-(6-phenyl-2-pyridinyl)propyl]-(pyridin-2-ylmethyl)azanide
CID 153419171
lithium;methanidylbenzene;pentane
CID 159836636
6-diphenylphosphanylhexyl(diphenyl)phosphane;bis(2,6-di(phenyl)pyridine);bis(gold(3+))
CID 25131993

Frequently Asked Questions

What is the IUPAC name of chromium(3+);N,N-dimethyl-1-(6-phenyl-2-pyridinyl)pentan-1-amine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;methanidylbenzene?
The IUPAC name of chromium(3+);N,N-dimethyl-1-(6-phenyl-2-pyridinyl)pentan-1-amine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;methanidylbenzene (CID 59793282) is chromium(3+);N,N-dimethyl-1-(6-phenyl-2-pyridinyl)pentan-1-amine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;methanidylbenzene.
What is the SMILES notation for chromium(3+);N,N-dimethyl-1-(6-phenyl-2-pyridinyl)pentan-1-amine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;methanidylbenzene?
The canonical SMILES for chromium(3+);N,N-dimethyl-1-(6-phenyl-2-pyridinyl)pentan-1-amine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;methanidylbenzene is CCCCC(c1cccc(-c2[c-]cccc2)n1)N(C)C.[CH2-]c1ccccc1.[Cr+3].[H]/[O+]=C(C)/C=C(/C)O.
What is the InChIKey of chromium(3+);N,N-dimethyl-1-(6-phenyl-2-pyridinyl)pentan-1-amine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;methanidylbenzene?
The InChIKey is WLDMSFUYJLOISK-DVACKJPTSA-O. The full InChI is InChI=1S/C18H23N2.C7H7.C5H8O2.Cr/c1-4-5-14-18(20(2)3)17-13-9-12-16(19-17)15-10-7-6-8-11-15;1-7-5-3-2-4-6-7;1-4(6)3-5(2)7;/h6-10,12-13,18H,4-5,14H2,1-3H3;2-6H,1H2;3,6H,1-2H3;/q2*-1;;+3/p+1/b;;4-3-;.
What are the key properties of chromium(3+);N,N-dimethyl-1-(6-phenyl-2-pyridinyl)pentan-1-amine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;methanidylbenzene?
chromium(3+);N,N-dimethyl-1-(6-phenyl-2-pyridinyl)pentan-1-amine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;methanidylbenzene has a molecular weight of 511.65 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chromium(3+);N,N-dimethyl-1-(6-phenyl-2-pyridinyl)pentan-1-amine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;methanidylbenzene is sourced from PubChem (CID 59793282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).