(6R)-2-N-methyl-2-N-(2-methylpropyl)-6-N-[[3-[[[(3E)-6-(2-methylpropylamino)octa-1,3-dien-2-yl]amino]methyl]-1-pyridinyl]methyl]nona-3,4-diene-2,6-diamine

C33H57N5 — CID 126727173

IUPAC(6R)-2-N-methyl-2-N-(2-methylpropyl)-6-N-[[3-[[[(3E)-6-(2-methylpropylamino)octa-1,3-dien-2-yl]amino]methyl]-1-pyridinyl]methyl]nona-3,4-diene-2,6-diamine
SMILESC=C(/C=C/CC(CC)NCC(C)C)NCC1=CN(CN[C@@H](C=C=CC(C)N(C)CC(C)C)CCC)C=C=C1
InChIInChI=1S/C33H57N5/c1-10-15-33(20-13-17-30(8)37(9)24-28(5)6)36-26-38-21-14-18-31(25-38)23-34-29(7)16-12-19-32(11-2)35-22-27(3)4/h12,16-18,20-21,25,27-28,30,32-36H,7,10-11,15,19,22-24,26H2,1-6,8-9H3/b16-12+/t13?,30?,32?,33-/m1/s1
InChIKeyNAWOGKZDLDIPKG-ZSOJDHAUSA-N
MW523.85 g/mol
LogP6.33
Rot. Bonds20

About (6R)-2-N-methyl-2-N-(2-methylpropyl)-6-N-[[3-[[[(3E)-6-(2-methylpropylamino)octa-1,3-dien-2-yl]amino]methyl]-1-pyridinyl]methyl]nona-3,4-diene-2,6-diamine

(6R)-2-N-methyl-2-N-(2-methylpropyl)-6-N-[[3-[[[(3E)-6-(2-methylpropylamino)octa-1,3-dien-2-yl]amino]methyl]-1-pyridinyl]methyl]nona-3,4-diene-2,6-diamine (PubChem CID 126727173) has the molecular formula C33H57N5 and a molecular weight of 523.85 g/mol. Its IUPAC name is (6R)-2-N-methyl-2-N-(2-methylpropyl)-6-N-[[3-[[[(3E)-6-(2-methylpropylamino)octa-1,3-dien-2-yl]amino]methyl]-1-pyridinyl]methyl]nona-3,4-diene-2,6-diamine.

Molecular Properties

Compound Name(6R)-2-N-methyl-2-N-(2-methylpropyl)-6-N-[[3-[[[(3E)-6-(2-methylpropylamino)octa-1,3-dien-2-yl]amino]methyl]-1-pyridinyl]methyl]nona-3,4-diene-2,6-diamine
PubChem CID126727173
Molecular FormulaC33H57N5
Molecular Weight523.85 g/mol
Exact Mass523.46
IUPAC Name(6R)-2-N-methyl-2-N-(2-methylpropyl)-6-N-[[3-[[[(3E)-6-(2-methylpropylamino)octa-1,3-dien-2-yl]amino]methyl]-1-pyridinyl]methyl]nona-3,4-diene-2,6-diamine
SMILESC=C(/C=C/CC(CC)NCC(C)C)NCC1=CN(CN[C@@H](C=C=CC(C)N(C)CC(C)C)CCC)C=C=C1
InChIInChI=1S/C33H57N5/c1-10-15-33(20-13-17-30(8)37(9)24-28(5)6)36-26-38-21-14-18-31(25-38)23-34-29(7)16-12-19-32(11-2)35-22-27(3)4/h12,16-18,20-21,25,27-28,30,32-36H,7,10-11,15,19,22-24,26H2,1-6,8-9H3/b16-12+/t13?,30?,32?,33-/m1/s1
InChIKeyNAWOGKZDLDIPKG-ZSOJDHAUSA-N
XLogP6.33
TPSA42.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.85
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (6R)-2-N-methyl-2-N-(2-methylpropyl)-6-N-[[3-[[[(3E)-6-(2-methylpropylamino)octa-1,3-dien-2-yl]amino]methyl]-1-pyridinyl]methyl]nona-3,4-diene-2,6-diamine?
The IUPAC name of (6R)-2-N-methyl-2-N-(2-methylpropyl)-6-N-[[3-[[[(3E)-6-(2-methylpropylamino)octa-1,3-dien-2-yl]amino]methyl]-1-pyridinyl]methyl]nona-3,4-diene-2,6-diamine (CID 126727173) is (6R)-2-N-methyl-2-N-(2-methylpropyl)-6-N-[[3-[[[(3E)-6-(2-methylpropylamino)octa-1,3-dien-2-yl]amino]methyl]-1-pyridinyl]methyl]nona-3,4-diene-2,6-diamine.
What is the SMILES notation for (6R)-2-N-methyl-2-N-(2-methylpropyl)-6-N-[[3-[[[(3E)-6-(2-methylpropylamino)octa-1,3-dien-2-yl]amino]methyl]-1-pyridinyl]methyl]nona-3,4-diene-2,6-diamine?
The canonical SMILES for (6R)-2-N-methyl-2-N-(2-methylpropyl)-6-N-[[3-[[[(3E)-6-(2-methylpropylamino)octa-1,3-dien-2-yl]amino]methyl]-1-pyridinyl]methyl]nona-3,4-diene-2,6-diamine is C=C(/C=C/CC(CC)NCC(C)C)NCC1=CN(CN[C@@H](C=C=CC(C)N(C)CC(C)C)CCC)C=C=C1.
What is the InChIKey of (6R)-2-N-methyl-2-N-(2-methylpropyl)-6-N-[[3-[[[(3E)-6-(2-methylpropylamino)octa-1,3-dien-2-yl]amino]methyl]-1-pyridinyl]methyl]nona-3,4-diene-2,6-diamine?
The InChIKey is NAWOGKZDLDIPKG-ZSOJDHAUSA-N. The full InChI is InChI=1S/C33H57N5/c1-10-15-33(20-13-17-30(8)37(9)24-28(5)6)36-26-38-21-14-18-31(25-38)23-34-29(7)16-12-19-32(11-2)35-22-27(3)4/h12,16-18,20-21,25,27-28,30,32-36H,7,10-11,15,19,22-24,26H2,1-6,8-9H3/b16-12+/t13?,30?,32?,33-/m1/s1.
What are the key properties of (6R)-2-N-methyl-2-N-(2-methylpropyl)-6-N-[[3-[[[(3E)-6-(2-methylpropylamino)octa-1,3-dien-2-yl]amino]methyl]-1-pyridinyl]methyl]nona-3,4-diene-2,6-diamine?
(6R)-2-N-methyl-2-N-(2-methylpropyl)-6-N-[[3-[[[(3E)-6-(2-methylpropylamino)octa-1,3-dien-2-yl]amino]methyl]-1-pyridinyl]methyl]nona-3,4-diene-2,6-diamine has a molecular weight of 523.85 g/mol, XLogP of 6.33, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-N-methyl-2-N-(2-methylpropyl)-6-N-[[3-[[[(3E)-6-(2-methylpropylamino)octa-1,3-dien-2-yl]amino]methyl]-1-pyridinyl]methyl]nona-3,4-diene-2,6-diamine is sourced from PubChem (CID 126727173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).