[2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]hex-4-ynyl]-trimethylazanium

C30H41N3O4+2 — CID 168782997

IUPAC[2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]hex-4-ynyl]-trimethylazanium
SMILESCC#CCC(C[N+](C)(C)C)(C[N+](C)(C)C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C30H39N3O4/c1-8-9-18-30(20-32(2,3)4,21-33(5,6)7)27(28(34)35)31-29(36)37-19-26-24-16-12-10-14-22(24)23-15-11-13-17-25(23)26/h10-17,26-27H,18-21H2,1-7H3/p+2/t27-/m0/s1
InChIKeyGCZDELPJQCMISL-MHZLTWQESA-P
MW507.68 g/mol
LogP3.79
Rot. Bonds10

About [2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]hex-4-ynyl]-trimethylazanium

[2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]hex-4-ynyl]-trimethylazanium (PubChem CID 168782997) has the molecular formula C30H41N3O4+2 and a molecular weight of 507.68 g/mol. Its IUPAC name is [2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]hex-4-ynyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]hex-4-ynyl]-trimethylazanium
PubChem CID168782997
Molecular FormulaC30H41N3O4+2
Molecular Weight507.68 g/mol
Exact Mass507.31
IUPAC Name[2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]hex-4-ynyl]-trimethylazanium
SMILESCC#CCC(C[N+](C)(C)C)(C[N+](C)(C)C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C30H39N3O4/c1-8-9-18-30(20-32(2,3)4,21-33(5,6)7)27(28(34)35)31-29(36)37-19-26-24-16-12-10-14-22(24)23-15-11-13-17-25(23)26/h10-17,26-27H,18-21H2,1-7H3/p+2/t27-/m0/s1
InChIKeyGCZDELPJQCMISL-MHZLTWQESA-P
XLogP3.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]hex-4-ynyl]-trimethylazanium with MolForge

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Related Compounds

[2-[(S)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]butyl]-trimethylazanium
CID 168783016
[2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]pent-3-ynyl]-trimethylazanium
CID 168783112
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid
CID 168783157
[4-azido-2-[(S)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]butyl]-trimethylazanium
CID 168782923
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhept-5-ynoic acid
CID 168782962
[(2R)-2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methylpent-4-enyl]-trimethylazanium
CID 168783080
(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhex-4-ynoic acid
CID 168782983
2-(9H-fluoren-9-ylmethoxycarbonylamino)hept-5-ynoic acid
CID 104807966
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluoro-3-phenylpropanoic acid
CID 15736060
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhex-5-ynoic acid
CID 168783007
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-ynoic acid
CID 168783064

Frequently Asked Questions

What is the IUPAC name of [2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]hex-4-ynyl]-trimethylazanium?
The IUPAC name of [2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]hex-4-ynyl]-trimethylazanium (CID 168782997) is [2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]hex-4-ynyl]-trimethylazanium.
What is the SMILES notation for [2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]hex-4-ynyl]-trimethylazanium?
The canonical SMILES for [2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]hex-4-ynyl]-trimethylazanium is CC#CCC(C[N+](C)(C)C)(C[N+](C)(C)C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of [2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]hex-4-ynyl]-trimethylazanium?
The InChIKey is GCZDELPJQCMISL-MHZLTWQESA-P. The full InChI is InChI=1S/C30H39N3O4/c1-8-9-18-30(20-32(2,3)4,21-33(5,6)7)27(28(34)35)31-29(36)37-19-26-24-16-12-10-14-22(24)23-15-11-13-17-25(23)26/h10-17,26-27H,18-21H2,1-7H3/p+2/t27-/m0/s1.
What are the key properties of [2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]hex-4-ynyl]-trimethylazanium?
[2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]hex-4-ynyl]-trimethylazanium has a molecular weight of 507.68 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]hex-4-ynyl]-trimethylazanium is sourced from PubChem (CID 168782997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).