(3Z,5E)-6-N-[(4S)-4-aminohexan-3-yl]-3-[1-[[(3E,5Z)-6-[1-(dimethylamino)ethyl]octa-1,3,5,7-tetraen-3-yl]amino]ethenyl]-5-methylhepta-1,3,5-triene-2,6-diamine

C28H47N5 — CID 134187665

IUPAC(3Z,5E)-6-N-[(4S)-4-aminohexan-3-yl]-3-[1-[[(3E,5Z)-6-[1-(dimethylamino)ethyl]octa-1,3,5,7-tetraen-3-yl]amino]ethenyl]-5-methylhepta-1,3,5-triene-2,6-diamine
SMILESC=C/C(=C/C=C(\C=C)NC(=C)/C(=C\C(C)=C(/C)NC(CC)[C@@H](N)CC)C(=C)N)C(C)N(C)C
InChIInChI=1S/C28H47N5/c1-12-24(23(9)33(10)11)16-17-25(13-2)31-22(8)26(20(6)29)18-19(5)21(7)32-28(15-4)27(30)14-3/h12-13,16-18,23,27-28,31-32H,1-2,6,8,14-15,29-30H2,3-5,7,9-11H3/b21-19+,24-16-,25-17+,26-18-/t23?,27-,28?/m0/s1
InChIKeyGGIRFLSUHMHEAQ-UAURVEOWSA-N
MW453.72 g/mol
LogP5.02
Rot. Bonds15

About (3Z,5E)-6-N-[(4S)-4-aminohexan-3-yl]-3-[1-[[(3E,5Z)-6-[1-(dimethylamino)ethyl]octa-1,3,5,7-tetraen-3-yl]amino]ethenyl]-5-methylhepta-1,3,5-triene-2,6-diamine

(3Z,5E)-6-N-[(4S)-4-aminohexan-3-yl]-3-[1-[[(3E,5Z)-6-[1-(dimethylamino)ethyl]octa-1,3,5,7-tetraen-3-yl]amino]ethenyl]-5-methylhepta-1,3,5-triene-2,6-diamine (PubChem CID 134187665) has the molecular formula C28H47N5 and a molecular weight of 453.72 g/mol. Its IUPAC name is (3Z,5E)-6-N-[(4S)-4-aminohexan-3-yl]-3-[1-[[(3E,5Z)-6-[1-(dimethylamino)ethyl]octa-1,3,5,7-tetraen-3-yl]amino]ethenyl]-5-methylhepta-1,3,5-triene-2,6-diamine.

Molecular Properties

Compound Name(3Z,5E)-6-N-[(4S)-4-aminohexan-3-yl]-3-[1-[[(3E,5Z)-6-[1-(dimethylamino)ethyl]octa-1,3,5,7-tetraen-3-yl]amino]ethenyl]-5-methylhepta-1,3,5-triene-2,6-diamine
PubChem CID134187665
Molecular FormulaC28H47N5
Molecular Weight453.72 g/mol
Exact Mass453.38
IUPAC Name(3Z,5E)-6-N-[(4S)-4-aminohexan-3-yl]-3-[1-[[(3E,5Z)-6-[1-(dimethylamino)ethyl]octa-1,3,5,7-tetraen-3-yl]amino]ethenyl]-5-methylhepta-1,3,5-triene-2,6-diamine
SMILESC=C/C(=C/C=C(\C=C)NC(=C)/C(=C\C(C)=C(/C)NC(CC)[C@@H](N)CC)C(=C)N)C(C)N(C)C
InChIInChI=1S/C28H47N5/c1-12-24(23(9)33(10)11)16-17-25(13-2)31-22(8)26(20(6)29)18-19(5)21(7)32-28(15-4)27(30)14-3/h12-13,16-18,23,27-28,31-32H,1-2,6,8,14-15,29-30H2,3-5,7,9-11H3/b21-19+,24-16-,25-17+,26-18-/t23?,27-,28?/m0/s1
InChIKeyGGIRFLSUHMHEAQ-UAURVEOWSA-N
XLogP5.02
TPSA79.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.72
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-6-N-[(4S)-4-aminohexan-3-yl]-3-[1-[[(3E,5Z)-6-[1-(dimethylamino)ethyl]octa-1,3,5,7-tetraen-3-yl]amino]ethenyl]-5-methylhepta-1,3,5-triene-2,6-diamine?
The IUPAC name of (3Z,5E)-6-N-[(4S)-4-aminohexan-3-yl]-3-[1-[[(3E,5Z)-6-[1-(dimethylamino)ethyl]octa-1,3,5,7-tetraen-3-yl]amino]ethenyl]-5-methylhepta-1,3,5-triene-2,6-diamine (CID 134187665) is (3Z,5E)-6-N-[(4S)-4-aminohexan-3-yl]-3-[1-[[(3E,5Z)-6-[1-(dimethylamino)ethyl]octa-1,3,5,7-tetraen-3-yl]amino]ethenyl]-5-methylhepta-1,3,5-triene-2,6-diamine.
What is the SMILES notation for (3Z,5E)-6-N-[(4S)-4-aminohexan-3-yl]-3-[1-[[(3E,5Z)-6-[1-(dimethylamino)ethyl]octa-1,3,5,7-tetraen-3-yl]amino]ethenyl]-5-methylhepta-1,3,5-triene-2,6-diamine?
The canonical SMILES for (3Z,5E)-6-N-[(4S)-4-aminohexan-3-yl]-3-[1-[[(3E,5Z)-6-[1-(dimethylamino)ethyl]octa-1,3,5,7-tetraen-3-yl]amino]ethenyl]-5-methylhepta-1,3,5-triene-2,6-diamine is C=C/C(=C/C=C(\C=C)NC(=C)/C(=C\C(C)=C(/C)NC(CC)[C@@H](N)CC)C(=C)N)C(C)N(C)C.
What is the InChIKey of (3Z,5E)-6-N-[(4S)-4-aminohexan-3-yl]-3-[1-[[(3E,5Z)-6-[1-(dimethylamino)ethyl]octa-1,3,5,7-tetraen-3-yl]amino]ethenyl]-5-methylhepta-1,3,5-triene-2,6-diamine?
The InChIKey is GGIRFLSUHMHEAQ-UAURVEOWSA-N. The full InChI is InChI=1S/C28H47N5/c1-12-24(23(9)33(10)11)16-17-25(13-2)31-22(8)26(20(6)29)18-19(5)21(7)32-28(15-4)27(30)14-3/h12-13,16-18,23,27-28,31-32H,1-2,6,8,14-15,29-30H2,3-5,7,9-11H3/b21-19+,24-16-,25-17+,26-18-/t23?,27-,28?/m0/s1.
What are the key properties of (3Z,5E)-6-N-[(4S)-4-aminohexan-3-yl]-3-[1-[[(3E,5Z)-6-[1-(dimethylamino)ethyl]octa-1,3,5,7-tetraen-3-yl]amino]ethenyl]-5-methylhepta-1,3,5-triene-2,6-diamine?
(3Z,5E)-6-N-[(4S)-4-aminohexan-3-yl]-3-[1-[[(3E,5Z)-6-[1-(dimethylamino)ethyl]octa-1,3,5,7-tetraen-3-yl]amino]ethenyl]-5-methylhepta-1,3,5-triene-2,6-diamine has a molecular weight of 453.72 g/mol, XLogP of 5.02, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-N-[(4S)-4-aminohexan-3-yl]-3-[1-[[(3E,5Z)-6-[1-(dimethylamino)ethyl]octa-1,3,5,7-tetraen-3-yl]amino]ethenyl]-5-methylhepta-1,3,5-triene-2,6-diamine is sourced from PubChem (CID 134187665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).