(3Z,5Z)-5-(1-aminoethenyl)-2-N-[(3S)-3-fluoropentan-2-yl]-3-methyl-6-N-[(E)-1-[1-[methyl-[(Z)-prop-2-enylideneamino]amino]propan-2-ylideneamino]prop-1-en-2-yl]hepta-1,3,5-triene-2,6-diamine

C25H41FN6 — CID 134187856

IUPAC(3Z,5Z)-5-(1-aminoethenyl)-2-N-[(3S)-3-fluoropentan-2-yl]-3-methyl-6-N-[(E)-1-[1-[methyl-[(Z)-prop-2-enylideneamino]amino]propan-2-ylideneamino]prop-1-en-2-yl]hepta-1,3,5-triene-2,6-diamine
SMILESC=C/C=N\N(C)C/C(C)=N/C=C(\C)N/C(C)=C(/C=C(/C)C(=C)NC(C)[C@@H](F)CC)C(=C)N
InChIInChI=1S/C25H41FN6/c1-11-13-29-32(10)16-19(5)28-15-18(4)30-22(8)24(20(6)27)14-17(3)21(7)31-23(9)25(26)12-2/h11,13-15,23,25,30-31H,1,6-7,12,16,27H2,2-5,8-10H3/b17-14-,18-15+,24-22-,28-19+,29-13-/t23?,25-/m0/s1
InChIKeyNNJCCJQDFZOMBB-UVOAQFGUSA-N
MW444.64 g/mol
LogP4.93
Rot. Bonds14

About (3Z,5Z)-5-(1-aminoethenyl)-2-N-[(3S)-3-fluoropentan-2-yl]-3-methyl-6-N-[(E)-1-[1-[methyl-[(Z)-prop-2-enylideneamino]amino]propan-2-ylideneamino]prop-1-en-2-yl]hepta-1,3,5-triene-2,6-diamine

(3Z,5Z)-5-(1-aminoethenyl)-2-N-[(3S)-3-fluoropentan-2-yl]-3-methyl-6-N-[(E)-1-[1-[methyl-[(Z)-prop-2-enylideneamino]amino]propan-2-ylideneamino]prop-1-en-2-yl]hepta-1,3,5-triene-2,6-diamine (PubChem CID 134187856) has the molecular formula C25H41FN6 and a molecular weight of 444.64 g/mol. Its IUPAC name is (3Z,5Z)-5-(1-aminoethenyl)-2-N-[(3S)-3-fluoropentan-2-yl]-3-methyl-6-N-[(E)-1-[1-[methyl-[(Z)-prop-2-enylideneamino]amino]propan-2-ylideneamino]prop-1-en-2-yl]hepta-1,3,5-triene-2,6-diamine.

Molecular Properties

Compound Name(3Z,5Z)-5-(1-aminoethenyl)-2-N-[(3S)-3-fluoropentan-2-yl]-3-methyl-6-N-[(E)-1-[1-[methyl-[(Z)-prop-2-enylideneamino]amino]propan-2-ylideneamino]prop-1-en-2-yl]hepta-1,3,5-triene-2,6-diamine
PubChem CID134187856
Molecular FormulaC25H41FN6
Molecular Weight444.64 g/mol
Exact Mass444.34
IUPAC Name(3Z,5Z)-5-(1-aminoethenyl)-2-N-[(3S)-3-fluoropentan-2-yl]-3-methyl-6-N-[(E)-1-[1-[methyl-[(Z)-prop-2-enylideneamino]amino]propan-2-ylideneamino]prop-1-en-2-yl]hepta-1,3,5-triene-2,6-diamine
SMILESC=C/C=N\N(C)C/C(C)=N/C=C(\C)N/C(C)=C(/C=C(/C)C(=C)NC(C)[C@@H](F)CC)C(=C)N
InChIInChI=1S/C25H41FN6/c1-11-13-29-32(10)16-19(5)28-15-18(4)30-22(8)24(20(6)27)14-17(3)21(7)31-23(9)25(26)12-2/h11,13-15,23,25,30-31H,1,6-7,12,16,27H2,2-5,8-10H3/b17-14-,18-15+,24-22-,28-19+,29-13-/t23?,25-/m0/s1
InChIKeyNNJCCJQDFZOMBB-UVOAQFGUSA-N
XLogP4.93
TPSA78.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.64
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-5-(1-aminoethenyl)-2-N-[(3S)-3-fluoropentan-2-yl]-3-methyl-6-N-[(E)-1-[1-[methyl-[(Z)-prop-2-enylideneamino]amino]propan-2-ylideneamino]prop-1-en-2-yl]hepta-1,3,5-triene-2,6-diamine?
The IUPAC name of (3Z,5Z)-5-(1-aminoethenyl)-2-N-[(3S)-3-fluoropentan-2-yl]-3-methyl-6-N-[(E)-1-[1-[methyl-[(Z)-prop-2-enylideneamino]amino]propan-2-ylideneamino]prop-1-en-2-yl]hepta-1,3,5-triene-2,6-diamine (CID 134187856) is (3Z,5Z)-5-(1-aminoethenyl)-2-N-[(3S)-3-fluoropentan-2-yl]-3-methyl-6-N-[(E)-1-[1-[methyl-[(Z)-prop-2-enylideneamino]amino]propan-2-ylideneamino]prop-1-en-2-yl]hepta-1,3,5-triene-2,6-diamine.
What is the SMILES notation for (3Z,5Z)-5-(1-aminoethenyl)-2-N-[(3S)-3-fluoropentan-2-yl]-3-methyl-6-N-[(E)-1-[1-[methyl-[(Z)-prop-2-enylideneamino]amino]propan-2-ylideneamino]prop-1-en-2-yl]hepta-1,3,5-triene-2,6-diamine?
The canonical SMILES for (3Z,5Z)-5-(1-aminoethenyl)-2-N-[(3S)-3-fluoropentan-2-yl]-3-methyl-6-N-[(E)-1-[1-[methyl-[(Z)-prop-2-enylideneamino]amino]propan-2-ylideneamino]prop-1-en-2-yl]hepta-1,3,5-triene-2,6-diamine is C=C/C=N\N(C)C/C(C)=N/C=C(\C)N/C(C)=C(/C=C(/C)C(=C)NC(C)[C@@H](F)CC)C(=C)N.
What is the InChIKey of (3Z,5Z)-5-(1-aminoethenyl)-2-N-[(3S)-3-fluoropentan-2-yl]-3-methyl-6-N-[(E)-1-[1-[methyl-[(Z)-prop-2-enylideneamino]amino]propan-2-ylideneamino]prop-1-en-2-yl]hepta-1,3,5-triene-2,6-diamine?
The InChIKey is NNJCCJQDFZOMBB-UVOAQFGUSA-N. The full InChI is InChI=1S/C25H41FN6/c1-11-13-29-32(10)16-19(5)28-15-18(4)30-22(8)24(20(6)27)14-17(3)21(7)31-23(9)25(26)12-2/h11,13-15,23,25,30-31H,1,6-7,12,16,27H2,2-5,8-10H3/b17-14-,18-15+,24-22-,28-19+,29-13-/t23?,25-/m0/s1.
What are the key properties of (3Z,5Z)-5-(1-aminoethenyl)-2-N-[(3S)-3-fluoropentan-2-yl]-3-methyl-6-N-[(E)-1-[1-[methyl-[(Z)-prop-2-enylideneamino]amino]propan-2-ylideneamino]prop-1-en-2-yl]hepta-1,3,5-triene-2,6-diamine?
(3Z,5Z)-5-(1-aminoethenyl)-2-N-[(3S)-3-fluoropentan-2-yl]-3-methyl-6-N-[(E)-1-[1-[methyl-[(Z)-prop-2-enylideneamino]amino]propan-2-ylideneamino]prop-1-en-2-yl]hepta-1,3,5-triene-2,6-diamine has a molecular weight of 444.64 g/mol, XLogP of 4.93, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-5-(1-aminoethenyl)-2-N-[(3S)-3-fluoropentan-2-yl]-3-methyl-6-N-[(E)-1-[1-[methyl-[(Z)-prop-2-enylideneamino]amino]propan-2-ylideneamino]prop-1-en-2-yl]hepta-1,3,5-triene-2,6-diamine is sourced from PubChem (CID 134187856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).