N-[(3Z)-3-ethenylhexa-3,5-dienyl]-N'-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)cyclopentyl]methyl]propane-1,3-diamine

C26H38N6 — CID 167460684

IUPACN-[(3Z)-3-ethenylhexa-3,5-dienyl]-N'-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)cyclopentyl]methyl]propane-1,3-diamine
SMILESC=C/C=C(\C=C)CCNCCCNC[C@@H]1CC[C@H](n2cc3c4c(ncnc42)NCCC3)C1
InChIInChI=1S/C26H38N6/c1-3-7-20(4-2)11-15-27-12-6-13-28-17-21-9-10-23(16-21)32-18-22-8-5-14-29-25-24(22)26(32)31-19-30-25/h3-4,7,18-19,21,23,27-28H,1-2,5-6,8-17H2,(H,29,30,31)/b20-7+/t21-,23+/m1/s1
InChIKeyFTBROOLEZBJVKP-ICOCUGHHSA-N
MW434.63 g/mol
LogP4.39
Rot. Bonds12

About N-[(3Z)-3-ethenylhexa-3,5-dienyl]-N'-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)cyclopentyl]methyl]propane-1,3-diamine

N-[(3Z)-3-ethenylhexa-3,5-dienyl]-N'-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)cyclopentyl]methyl]propane-1,3-diamine (PubChem CID 167460684) has the molecular formula C26H38N6 and a molecular weight of 434.63 g/mol. Its IUPAC name is N-[(3Z)-3-ethenylhexa-3,5-dienyl]-N'-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)cyclopentyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-[(3Z)-3-ethenylhexa-3,5-dienyl]-N'-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)cyclopentyl]methyl]propane-1,3-diamine
PubChem CID167460684
Molecular FormulaC26H38N6
Molecular Weight434.63 g/mol
Exact Mass434.32
IUPAC NameN-[(3Z)-3-ethenylhexa-3,5-dienyl]-N'-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)cyclopentyl]methyl]propane-1,3-diamine
SMILESC=C/C=C(\C=C)CCNCCCNC[C@@H]1CC[C@H](n2cc3c4c(ncnc42)NCCC3)C1
InChIInChI=1S/C26H38N6/c1-3-7-20(4-2)11-15-27-12-6-13-28-17-21-9-10-23(16-21)32-18-22-8-5-14-29-25-24(22)26(32)31-19-30-25/h3-4,7,18-19,21,23,27-28H,1-2,5-6,8-17H2,(H,29,30,31)/b20-7+/t21-,23+/m1/s1
InChIKeyFTBROOLEZBJVKP-ICOCUGHHSA-N
XLogP4.39
TPSA66.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-ethenylhexa-3,5-dienyl]-N'-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)cyclopentyl]methyl]propane-1,3-diamine?
The IUPAC name of N-[(3Z)-3-ethenylhexa-3,5-dienyl]-N'-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)cyclopentyl]methyl]propane-1,3-diamine (CID 167460684) is N-[(3Z)-3-ethenylhexa-3,5-dienyl]-N'-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)cyclopentyl]methyl]propane-1,3-diamine.
What is the SMILES notation for N-[(3Z)-3-ethenylhexa-3,5-dienyl]-N'-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)cyclopentyl]methyl]propane-1,3-diamine?
The canonical SMILES for N-[(3Z)-3-ethenylhexa-3,5-dienyl]-N'-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)cyclopentyl]methyl]propane-1,3-diamine is C=C/C=C(\C=C)CCNCCCNC[C@@H]1CC[C@H](n2cc3c4c(ncnc42)NCCC3)C1.
What is the InChIKey of N-[(3Z)-3-ethenylhexa-3,5-dienyl]-N'-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)cyclopentyl]methyl]propane-1,3-diamine?
The InChIKey is FTBROOLEZBJVKP-ICOCUGHHSA-N. The full InChI is InChI=1S/C26H38N6/c1-3-7-20(4-2)11-15-27-12-6-13-28-17-21-9-10-23(16-21)32-18-22-8-5-14-29-25-24(22)26(32)31-19-30-25/h3-4,7,18-19,21,23,27-28H,1-2,5-6,8-17H2,(H,29,30,31)/b20-7+/t21-,23+/m1/s1.
What are the key properties of N-[(3Z)-3-ethenylhexa-3,5-dienyl]-N'-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)cyclopentyl]methyl]propane-1,3-diamine?
N-[(3Z)-3-ethenylhexa-3,5-dienyl]-N'-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)cyclopentyl]methyl]propane-1,3-diamine has a molecular weight of 434.63 g/mol, XLogP of 4.39, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-ethenylhexa-3,5-dienyl]-N'-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)cyclopentyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 167460684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).